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1002727-90-3 molecular structure
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4-(thiophen-2-ylmethyl)benzoic acid

ChemBase ID: 101518
Molecular Formular: C12H10O2S
Molecular Mass: 218.2716
Monoisotopic Mass: 218.04015056
SMILES and InChIs

SMILES:
C(=O)(c1ccc(Cc2sccc2)cc1)O
Canonical SMILES:
OC(=O)c1ccc(cc1)Cc1cccs1
InChI:
InChI=1S/C12H10O2S/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h1-7H,8H2,(H,13,14)
InChIKey:
OAIBKSRZDOMJKZ-UHFFFAOYSA-N

Cite this record

CBID:101518 http://www.chembase.cn/molecule-101518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(thiophen-2-ylmethyl)benzoic acid
IUPAC Traditional name
4-(thiophen-2-ylmethyl)benzoic acid
Synonyms
4-(thien-2-ylmethyl)benzoic acid
CAS Number
1002727-90-3
MDL Number
MFCD12198116
PubChem SID
162088031
PubChem CID
20038987

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 20038987 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 4.163297 
H Acceptors H Donor
LogD (pH = 5.5) 2.282023  LogD (pH = 7.4) 0.57741326 
Log P 3.635504  Molar Refractivity 60.0953 cm3
Polarizability 22.66112 Å3

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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