4-[[2-(benzenesulfonyl)hydrazinyl]methyl]benzoic acid

C14H14N2O4S — CID 123400331

IUPAC4-[[2-(benzenesulfonyl)hydrazinyl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H14N2O4S/c17-14(18)12-8-6-11(7-9-12)10-15-16-21(19,20)13-4-2-1-3-5-13/h1-9,15-16H,10H2,(H,17,18)
InChIKeyCWFZGCAPCNBWIP-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.37
Rot. Bonds6

About 4-[[2-(benzenesulfonyl)hydrazinyl]methyl]benzoic acid

4-[[2-(benzenesulfonyl)hydrazinyl]methyl]benzoic acid (PubChem CID 123400331) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-[[2-(benzenesulfonyl)hydrazinyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(benzenesulfonyl)hydrazinyl]methyl]benzoic acid
PubChem CID123400331
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name4-[[2-(benzenesulfonyl)hydrazinyl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H14N2O4S/c17-14(18)12-8-6-11(7-9-12)10-15-16-21(19,20)13-4-2-1-3-5-13/h1-9,15-16H,10H2,(H,17,18)
InChIKeyCWFZGCAPCNBWIP-UHFFFAOYSA-N
XLogP1.37
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(benzenesulfonyl)hydrazinyl]methyl]benzoic acid?
The IUPAC name of 4-[[2-(benzenesulfonyl)hydrazinyl]methyl]benzoic acid (CID 123400331) is 4-[[2-(benzenesulfonyl)hydrazinyl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(benzenesulfonyl)hydrazinyl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(benzenesulfonyl)hydrazinyl]methyl]benzoic acid is O=C(O)c1ccc(CNNS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[2-(benzenesulfonyl)hydrazinyl]methyl]benzoic acid?
The InChIKey is CWFZGCAPCNBWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c17-14(18)12-8-6-11(7-9-12)10-15-16-21(19,20)13-4-2-1-3-5-13/h1-9,15-16H,10H2,(H,17,18).
What are the key properties of 4-[[2-(benzenesulfonyl)hydrazinyl]methyl]benzoic acid?
4-[[2-(benzenesulfonyl)hydrazinyl]methyl]benzoic acid has a molecular weight of 306.34 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(benzenesulfonyl)hydrazinyl]methyl]benzoic acid is sourced from PubChem (CID 123400331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).