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10154-76-4 molecular structure
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3-(4-methylbenzenesulfonyl)propanoic acid

ChemBase ID: 16802
Molecular Formular: C10H12O4S
Molecular Mass: 228.26488
Monoisotopic Mass: 228.04562986
SMILES and InChIs

SMILES:
c1(S(=O)(=O)CCC(=O)O)ccc(cc1)C
Canonical SMILES:
OC(=O)CCS(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C10H12O4S/c1-8-2-4-9(5-3-8)15(13,14)7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey:
HXZLEMZJRUFEKH-UHFFFAOYSA-N

Cite this record

CBID:16802 http://www.chembase.cn/molecule-16802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methylbenzenesulfonyl)propanoic acid
IUPAC Traditional name
3-(4-methylbenzenesulfonyl)propanoic acid
Synonyms
3-(Toluene-4-sulfonyl)-propionic acid
3-[(4-Methylphenyl)sulfonyl]propanoic acid
CAS Number
10154-76-4
MDL Number
MFCD00222077
PubChem SID
160980109
PubChem CID
780814

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5419016  H Acceptors
H Donor LogD (pH = 5.5) -0.7571953 
LogD (pH = 7.4) -2.1682823  Log P 1.194161 
Molar Refractivity 55.8038 cm3 Polarizability 22.325275 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108 - 110°C expand Show data source
Partition Coefficient
0.995 expand Show data source
Hydrophobicity(logP)
0.954 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
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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