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104967-35-3 molecular structure
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2-[3-(chlorosulfonyl)-4-methoxyphenyl]acetic acid

ChemBase ID: 58686
Molecular Formular: C9H9ClO5S
Molecular Mass: 264.68276
Monoisotopic Mass: 263.98592207
SMILES and InChIs

SMILES:
c1c(c(cc(c1)CC(=O)O)S(=O)(=O)Cl)OC
Canonical SMILES:
COc1ccc(cc1S(=O)(=O)Cl)CC(=O)O
InChI:
InChI=1S/C9H9ClO5S/c1-15-7-3-2-6(5-9(11)12)4-8(7)16(10,13)14/h2-4H,5H2,1H3,(H,11,12)
InChIKey:
FYIDPDFPNMMBIH-UHFFFAOYSA-N

Cite this record

CBID:58686 http://www.chembase.cn/molecule-58686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(chlorosulfonyl)-4-methoxyphenyl]acetic acid
IUPAC Traditional name
[3-(chlorosulfonyl)-4-methoxyphenyl]acetic acid
Synonyms
[3-(Chlorosulfonyl)-4-methoxyphenyl]acetic acid
2-[3-(chlorosulfonyl)-4-methoxyphenyl]acetic acid
CAS Number
104967-35-3
MDL Number
MFCD09050452
PubChem SID
162063449
PubChem CID
13522065

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13522065 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8671608  H Acceptors
H Donor LogD (pH = 5.5) -1.1823485 
LogD (pH = 7.4) -2.0887673  Log P 1.3996259 
Molar Refractivity 58.023 cm3 Polarizability 23.27409 Å3
Polar Surface Area 80.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
166 - 168°C expand Show data source
Hydrophobicity(logP)
-0.639 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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