3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid

C14H10BrFO2S — CID 102765931

IUPAC3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C14H10BrFO2S/c15-13-6-9(14(17)18)4-5-10(13)8-19-12-3-1-2-11(16)7-12/h1-7H,8H2,(H,17,18)
InChIKeyOLBUCCVNJNQEKH-UHFFFAOYSA-N
MW341.20 g/mol
LogP4.58
Rot. Bonds4

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

3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid (PubChem CID 102765931) has the molecular formula C14H10BrFO2S and a molecular weight of 341.20 g/mol. Its IUPAC name is 3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid
PubChem CID102765931
Molecular FormulaC14H10BrFO2S
Molecular Weight341.20 g/mol
Exact Mass339.96
IUPAC Name3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C14H10BrFO2S/c15-13-6-9(14(17)18)4-5-10(13)8-19-12-3-1-2-11(16)7-12/h1-7H,8H2,(H,17,18)
InChIKeyOLBUCCVNJNQEKH-UHFFFAOYSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102765703
3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667
4-[(2-amino-5-fluorophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765890
2-[2-[(3-fluorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 113314396
3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 105402276
3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid
CID 102766383
3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid
CID 102765714
3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 102765830
3-chloro-4-[(3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 102670308
4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730086
4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765952
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid (CID 102765931) is 3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2cccc(F)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid?
The InChIKey is OLBUCCVNJNQEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO2S/c15-13-6-9(14(17)18)4-5-10(13)8-19-12-3-1-2-11(16)7-12/h1-7H,8H2,(H,17,18).
What are the key properties of 3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid?
3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid has a molecular weight of 341.20 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 102765931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).