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440347-30-8 molecular structure
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2-{[(2-chlorophenyl)methyl]sulfanyl}benzoic acid

ChemBase ID: 311537
Molecular Formular: C14H11ClO2S
Molecular Mass: 278.75394
Monoisotopic Mass: 278.01682827
SMILES and InChIs

SMILES:
c1(C(=O)O)c(SCc2c(Cl)cccc2)cccc1
Canonical SMILES:
Clc1ccccc1CSc1ccccc1C(=O)O
InChI:
InChI=1S/C14H11ClO2S/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKey:
PCTLLIWMHDNWCC-UHFFFAOYSA-N

Cite this record

CBID:311537 http://www.chembase.cn/molecule-311537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(2-chlorophenyl)methyl]sulfanyl}benzoic acid
IUPAC Traditional name
2-{[(2-chlorophenyl)methyl]sulfanyl}benzoic acid
Synonyms
2-[(2-chlorobenzyl)thio]benzoic acid
CAS Number
440347-30-8
MDL Number
MFCD02937468

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4001153  LogD (pH = 7.4) 1.0819052 
Log P 4.4837856  Molar Refractivity 75.5397 cm3
Polarizability 29.002176 Å3 Polar Surface Area 37.3 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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