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7184-99-8 molecular structure
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4-[(2-hydroxyethyl)sulfanyl]benzoic acid

ChemBase ID: 311283
Molecular Formular: C9H10O3S
Molecular Mass: 198.2389
Monoisotopic Mass: 198.03506518
SMILES and InChIs

SMILES:
C(=O)(c1ccc(SCCO)cc1)O
Canonical SMILES:
OCCSc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C9H10O3S/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2,(H,11,12)
InChIKey:
NMWAITMVPVIPGG-UHFFFAOYSA-N

Cite this record

CBID:311283 http://www.chembase.cn/molecule-311283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2-hydroxyethyl)sulfanyl]benzoic acid
IUPAC Traditional name
4-[(2-hydroxyethyl)sulfanyl]benzoic acid
Synonyms
4-[(2-hydroxyethyl)thio]benzoic acid
CAS Number
7184-99-8
MDL Number
MFCD01048822

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.10653645  LogD (pH = 7.4) -1.791031 
Log P 1.3092585  Molar Refractivity 52.5686 cm3
Polarizability 20.021795 Å3 Polar Surface Area 57.53 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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