3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid

C14H10BrFO3S — CID 107453528

IUPAC3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CS(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C14H10BrFO3S/c15-11-2-4-12(5-3-11)20(19)8-10-7-9(14(17)18)1-6-13(10)16/h1-7H,8H2,(H,17,18)
InChIKeyIQQSJAWRQWXSMS-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.59
Rot. Bonds4

About 3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid

3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid (PubChem CID 107453528) has the molecular formula C14H10BrFO3S and a molecular weight of 357.20 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid
PubChem CID107453528
Molecular FormulaC14H10BrFO3S
Molecular Weight357.20 g/mol
Exact Mass355.95
IUPAC Name3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CS(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C14H10BrFO3S/c15-11-2-4-12(5-3-11)20(19)8-10-7-9(14(17)18)1-6-13(10)16/h1-7H,8H2,(H,17,18)
InChIKeyIQQSJAWRQWXSMS-UHFFFAOYSA-N
XLogP3.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549285
3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid
CID 107453506
3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid
CID 86714355
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 60709209
3-(ethylsulfinylmethyl)-4-fluorobenzoic acid
CID 107453518
2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64927201
3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid
CID 107452712
3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80558437
5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid
CID 103049333
4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid
CID 107885639
3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid
CID 107452073
2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64770378

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid (CID 107453528) is 3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(CS(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid?
The InChIKey is IQQSJAWRQWXSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO3S/c15-11-2-4-12(5-3-11)20(19)8-10-7-9(14(17)18)1-6-13(10)16/h1-7H,8H2,(H,17,18).
What are the key properties of 3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid?
3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid has a molecular weight of 357.20 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107453528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).