2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid

C14H10ClFO2S — CID 43415527

IUPAC2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFO2S/c15-12-7-10(5-6-13(12)16)19-8-9-3-1-2-4-11(9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyIVJXTOTXSYSVJH-UHFFFAOYSA-N
MW296.75 g/mol
LogP4.47
Rot. Bonds4

About 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid

2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid (PubChem CID 43415527) has the molecular formula C14H10ClFO2S and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
PubChem CID43415527
Molecular FormulaC14H10ClFO2S
Molecular Weight296.75 g/mol
Exact Mass296.01
IUPAC Name2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFO2S/c15-12-7-10(5-6-13(12)16)19-8-9-3-1-2-4-11(9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyIVJXTOTXSYSVJH-UHFFFAOYSA-N
XLogP4.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 82976123
2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid
CID 20993468
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
CID 22683037
3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43244556
5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416943
2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
CID 54911360
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450
5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid
CID 113371729
3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102670294
2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 113371479
3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452056
2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid
CID 91016277

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid (CID 43415527) is 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid is O=C(O)c1ccccc1CSc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid?
The InChIKey is IVJXTOTXSYSVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFO2S/c15-12-7-10(5-6-13(12)16)19-8-9-3-1-2-4-11(9)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid?
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid has a molecular weight of 296.75 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 43415527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).