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5345-30-2 molecular structure
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(2E)-3-(4-methanesulfonylphenyl)prop-2-enoic acid

ChemBase ID: 10177
Molecular Formular: C10H10O4S
Molecular Mass: 226.249
Monoisotopic Mass: 226.0299798
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)/C=C/C(=O)O)C
Canonical SMILES:
OC(=O)/C=C/c1ccc(cc1)S(=O)(=O)C
InChI:
InChI=1S/C10H10O4S/c1-15(13,14)9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
InChIKey:
UDUXYCSLRYYQNS-QPJJXVBHSA-N

Cite this record

CBID:10177 http://www.chembase.cn/molecule-10177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(4-methanesulfonylphenyl)prop-2-enoic acid
3-(4-methanesulfonylphenyl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(4-methanesulfonylphenyl)prop-2-enoic acid
3-(4-methanesulfonylphenyl)prop-2-enoic acid
Synonyms
3-[4-(Methylsulfonyl)phenyl]-(2E)-propenoic acid
4-(Methylsulphonyl)cinnamic acid
3-[4-(Methylsulphonyl)phenyl]-(2E)-propenoic acid
CAS Number
5345-30-2
MDL Number
MFCD00203126
PubChem SID
160973484
PubChem CID
5702855

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5702855 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5285013  H Acceptors
H Donor LogD (pH = 5.5) -0.98786265 
LogD (pH = 7.4) -2.3902814  Log P 0.97639483 
Molar Refractivity 57.0635 cm3 Polarizability 22.217173 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
293-295°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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