3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid

C14H9BrF2O2S — CID 102765703

IUPAC3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2ccc(F)c(F)c2)c(Br)c1
InChIInChI=1S/C14H9BrF2O2S/c15-11-5-8(14(18)19)1-2-9(11)7-20-10-3-4-12(16)13(17)6-10/h1-6H,7H2,(H,18,19)
InChIKeyPEQHTWFTCDPWEB-UHFFFAOYSA-N
MW359.19 g/mol
LogP4.72
Rot. Bonds4

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

3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid (PubChem CID 102765703) has the molecular formula C14H9BrF2O2S and a molecular weight of 359.19 g/mol. Its IUPAC name is 3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
PubChem CID102765703
Molecular FormulaC14H9BrF2O2S
Molecular Weight359.19 g/mol
Exact Mass357.95
IUPAC Name3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2ccc(F)c(F)c2)c(Br)c1
InChIInChI=1S/C14H9BrF2O2S/c15-11-5-8(14(18)19)1-2-9(11)7-20-10-3-4-12(16)13(17)6-10/h1-6H,7H2,(H,18,19)
InChIKeyPEQHTWFTCDPWEB-UHFFFAOYSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102670294
3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765931
3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667
3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid
CID 102765714
3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
CID 71089344
4-[(2-amino-5-fluorophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765890
3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452050
4-[(2,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 54948936
3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 102765830
4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765952
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid (CID 102765703) is 3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2ccc(F)c(F)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid?
The InChIKey is PEQHTWFTCDPWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2O2S/c15-11-5-8(14(18)19)1-2-9(11)7-20-10-3-4-12(16)13(17)6-10/h1-6H,7H2,(H,18,19).
What are the key properties of 3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid?
3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid has a molecular weight of 359.19 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 102765703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).