3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid

C15H10FNO3S — CID 80549336

IUPAC3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid
SMILESN#Cc1cccc(CS(=O)c2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C15H10FNO3S/c16-13-5-4-12(15(18)19)7-14(13)21(20)9-11-3-1-2-10(6-11)8-17/h1-7H,9H2,(H,18,19)
InChIKeyXBNAJQHSSVYLLT-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.70
Rot. Bonds4

About 3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid

3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid (PubChem CID 80549336) has the molecular formula C15H10FNO3S and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid
PubChem CID80549336
Molecular FormulaC15H10FNO3S
Molecular Weight303.31 g/mol
Exact Mass303.04
IUPAC Name3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid
SMILESN#Cc1cccc(CS(=O)c2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C15H10FNO3S/c16-13-5-4-12(15(18)19)7-14(13)21(20)9-11-3-1-2-10(6-11)8-17/h1-7H,9H2,(H,18,19)
InChIKeyXBNAJQHSSVYLLT-UHFFFAOYSA-N
XLogP2.70
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid
CID 80558387
3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile
CID 61369619
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549285
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-cyanobenzoic acid;silver
CID 88821173
5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107894573
3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
CID 107451983
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile
CID 81183808
1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82902720
3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid
CID 107452261
3-butylsulfinyl-4-fluorobenzoic acid
CID 80558161

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid (CID 80549336) is 3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid is N#Cc1cccc(CS(=O)c2cc(C(=O)O)ccc2F)c1.
What is the InChIKey of 3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid?
The InChIKey is XBNAJQHSSVYLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3S/c16-13-5-4-12(15(18)19)7-14(13)21(20)9-11-3-1-2-10(6-11)8-17/h1-7H,9H2,(H,18,19).
What are the key properties of 3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid?
3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid has a molecular weight of 303.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid is sourced from PubChem (CID 80549336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).