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756469-30-4 molecular structure
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2-[4-(methoxycarbonyl)phenyl]ethane-1-sulfonic acid

ChemBase ID: 52941
Molecular Formular: C10H12O5S
Molecular Mass: 244.26428
Monoisotopic Mass: 244.04054448
SMILES and InChIs

SMILES:
c1c(ccc(c1)CCS(=O)(=O)O)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(cc1)CCS(=O)(=O)O
InChI:
InChI=1S/C10H12O5S/c1-15-10(11)9-4-2-8(3-5-9)6-7-16(12,13)14/h2-5H,6-7H2,1H3,(H,12,13,14)
InChIKey:
KZCNJEQIFKJGQG-UHFFFAOYSA-N

Cite this record

CBID:52941 http://www.chembase.cn/molecule-52941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(methoxycarbonyl)phenyl]ethane-1-sulfonic acid
IUPAC Traditional name
2-[4-(methoxycarbonyl)phenyl]ethanesulfonic acid
Synonyms
2-(4-(Methoxycarbonyl)phenyl)ethanesulfonic acid
CAS Number
756469-30-4
MDL Number
MFCD14708226
PubChem SID
162057704
PubChem CID
46835733

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057647 external link Add to cart Please log in.
Data Source Data ID
PubChem 46835733 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.3835287  H Acceptors
H Donor LogD (pH = 5.5) -1.1679584 
LogD (pH = 7.4) -1.1679717  Log P 1.208427 
Molar Refractivity 58.0482 cm3 Polarizability 23.146385 Å3
Polar Surface Area 80.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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