2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid

C14H10BrFO2S — CID 113371479

IUPAC2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1cc(SCc2ccccc2F)ccc1Br
InChIInChI=1S/C14H10BrFO2S/c15-12-6-5-10(7-11(12)14(17)18)19-8-9-3-1-2-4-13(9)16/h1-7H,8H2,(H,17,18)
InChIKeyRZUCVPODUACYID-UHFFFAOYSA-N
MW341.20 g/mol
LogP4.58
Rot. Bonds4

About 2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid

2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid (PubChem CID 113371479) has the molecular formula C14H10BrFO2S and a molecular weight of 341.20 g/mol. Its IUPAC name is 2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid
PubChem CID113371479
Molecular FormulaC14H10BrFO2S
Molecular Weight341.20 g/mol
Exact Mass339.96
IUPAC Name2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1cc(SCc2ccccc2F)ccc1Br
InChIInChI=1S/C14H10BrFO2S/c15-12-6-5-10(7-11(12)14(17)18)19-8-9-3-1-2-4-13(9)16/h1-7H,8H2,(H,17,18)
InChIKeyRZUCVPODUACYID-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

5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid
CID 113371729
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527
2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid
CID 22784520
2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid
CID 114332962
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
CID 22683037
1-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91658314
1-chloro-2-fluoro-4-[(2-fluorophenyl)methylsulfanyl]benzene
CID 91658064
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid
CID 113371518
2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid
CID 106704481

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid (CID 113371479) is 2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid is O=C(O)c1cc(SCc2ccccc2F)ccc1Br.
What is the InChIKey of 2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid?
The InChIKey is RZUCVPODUACYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO2S/c15-12-6-5-10(7-11(12)14(17)18)19-8-9-3-1-2-4-13(9)16/h1-7H,8H2,(H,17,18).
What are the key properties of 2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid?
2-bromo-5-[(2-fluorophenyl)methylsulfanyl]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 2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 113371479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).