3-[(4-cyanophenyl)methylsulfonyl]benzoic acid

C15H11NO4S — CID 43322977

IUPAC3-[(4-cyanophenyl)methylsulfonyl]benzoic acid
SMILESN#Cc1ccc(CS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C15H11NO4S/c16-9-11-4-6-12(7-5-11)10-21(19,20)14-3-1-2-13(8-14)15(17)18/h1-8H,10H2,(H,17,18)
InChIKeyNISMWJOSFUBBRL-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.23
Rot. Bonds4

About 3-[(4-cyanophenyl)methylsulfonyl]benzoic acid

3-[(4-cyanophenyl)methylsulfonyl]benzoic acid (PubChem CID 43322977) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-cyanophenyl)methylsulfonyl]benzoic acid
PubChem CID43322977
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name3-[(4-cyanophenyl)methylsulfonyl]benzoic acid
SMILESN#Cc1ccc(CS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C15H11NO4S/c16-9-11-4-6-12(7-5-11)10-21(19,20)14-3-1-2-13(8-14)15(17)18/h1-8H,10H2,(H,17,18)
InChIKeyNISMWJOSFUBBRL-UHFFFAOYSA-N
XLogP2.23
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid
CID 63882358
4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid
CID 62646802
3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid
CID 60873833
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile
CID 175320678
3-cyanobenzoic acid;silver
CID 88821173
CID 87378552
CID 87378552
3-[(5-cyano-2-pyridinyl)sulfamoyl]benzoic acid
CID 62353939
3-(1,2-oxazol-5-ylmethylsulfonyl)benzoic acid
CID 43322958
4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid
CID 146155475
3-butylsulfonylbenzoic acid
CID 43140519
3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64552719

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)methylsulfonyl]benzoic acid?
The IUPAC name of 3-[(4-cyanophenyl)methylsulfonyl]benzoic acid (CID 43322977) is 3-[(4-cyanophenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[(4-cyanophenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 3-[(4-cyanophenyl)methylsulfonyl]benzoic acid is N#Cc1ccc(CS(=O)(=O)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(4-cyanophenyl)methylsulfonyl]benzoic acid?
The InChIKey is NISMWJOSFUBBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c16-9-11-4-6-12(7-5-11)10-21(19,20)14-3-1-2-13(8-14)15(17)18/h1-8H,10H2,(H,17,18).
What are the key properties of 3-[(4-cyanophenyl)methylsulfonyl]benzoic acid?
3-[(4-cyanophenyl)methylsulfonyl]benzoic acid has a molecular weight of 301.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43322977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).