4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid

C14H10BrFO3S — CID 106700646

IUPAC4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CS(=O)c2cccc(Br)c2)cc1F
InChIInChI=1S/C14H10BrFO3S/c15-10-2-1-3-11(7-10)20(19)8-9-4-5-12(14(17)18)13(16)6-9/h1-7H,8H2,(H,17,18)
InChIKeyQSRXYAYPZCMVRW-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.59
Rot. Bonds4

About 4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid

4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid (PubChem CID 106700646) has the molecular formula C14H10BrFO3S and a molecular weight of 357.20 g/mol. Its IUPAC name is 4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid
PubChem CID106700646
Molecular FormulaC14H10BrFO3S
Molecular Weight357.20 g/mol
Exact Mass355.95
IUPAC Name4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CS(=O)c2cccc(Br)c2)cc1F
InChIInChI=1S/C14H10BrFO3S/c15-10-2-1-3-11(7-10)20(19)8-9-4-5-12(14(17)18)13(16)6-9/h1-7H,8H2,(H,17,18)
InChIKeyQSRXYAYPZCMVRW-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

2-fluoro-4-[(2-fluorophenyl)sulfinylmethyl]benzoic acid
CID 106700602
4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 115382433
4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 103040691
2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 106700638
3-[(3-bromophenyl)methylsulfinyl]aniline
CID 81181362
2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid
CID 106700633
2-(3-bromophenyl)sulfinylethanamine
CID 62803372
4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid
CID 107885639
4-[(3-bromophenyl)methoxy]-2-fluorobenzoic acid
CID 113437320
4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid
CID 106700649
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698528
2-[4-[(3-bromo-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64929573

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid (CID 106700646) is 4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CS(=O)c2cccc(Br)c2)cc1F.
What is the InChIKey of 4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid?
The InChIKey is QSRXYAYPZCMVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO3S/c15-10-2-1-3-11(7-10)20(19)8-9-4-5-12(14(17)18)13(16)6-9/h1-7H,8H2,(H,17,18).
What are the key properties of 4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid?
4-[(3-bromophenyl)sulfinylmethyl]-2-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 4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106700646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).