Home > Compound List > Compound details
654055-00-2 molecular structure
click picture or here to close

pyrene-1-sulfonic acid hydrate

ChemBase ID: 145693
Molecular Formular: C16H12O4S
Molecular Mass: 300.32908
Monoisotopic Mass: 300.04562986
SMILES and InChIs

SMILES:
c1cc2ccc3ccc(c4c3c2c(c1)cc4)S(=O)(=O)O.O
Canonical SMILES:
OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1.O
InChI:
InChI=1S/C16H10O3S.H2O/c17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;/h1-9H,(H,17,18,19);1H2
InChIKey:
RRDYFCSDPUHYDA-UHFFFAOYSA-N

Cite this record

CBID:145693 http://www.chembase.cn/molecule-145693.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrene-1-sulfonic acid hydrate
IUPAC Traditional name
pyrene-1-sulfonic acid hydrate
Synonyms
1-Pyrenesulfonic acid hydrate
1-芘磺酸 水合物
CAS Number
654055-00-2
MDL Number
MFCD03426999
PubChem SID
162239896
24864419
PubChem CID
16212505

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
392049 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212505 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.302513  H Acceptors
H Donor LogD (pH = 5.5) 1.0884516 
LogD (pH = 7.4) 1.0884356  Log P 3.4648342 
Molar Refractivity 77.3451 cm3 Polarizability 34.088963 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-129 °C(lit.) expand Show data source
RTECS
UR2520000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1759 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
22-26-27-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1759 8/PG 2 expand Show data source
Empirical Formula (Hill Notation)
C16H10O3S · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 392049 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle