[4-(4-cyanophenyl)phenyl]sulfamic acid

C13H10N2O3S — CID 101234678

IUPAC[4-(4-cyanophenyl)phenyl]sulfamic acid
SMILESN#Cc1ccc(-c2ccc(NS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C13H10N2O3S/c14-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)15-19(16,17)18/h1-8,15H,(H,16,17,18)
InChIKeyCUGNFBUWEDMTPS-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.44
Rot. Bonds3

About [4-(4-cyanophenyl)phenyl]sulfamic acid

[4-(4-cyanophenyl)phenyl]sulfamic acid (PubChem CID 101234678) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl]sulfamic acid
PubChem CID101234678
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name[4-(4-cyanophenyl)phenyl]sulfamic acid
SMILESN#Cc1ccc(-c2ccc(NS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C13H10N2O3S/c14-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)15-19(16,17)18/h1-8,15H,(H,16,17,18)
InChIKeyCUGNFBUWEDMTPS-UHFFFAOYSA-N
XLogP2.44
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl]sulfamic acid?
The IUPAC name of [4-(4-cyanophenyl)phenyl]sulfamic acid (CID 101234678) is [4-(4-cyanophenyl)phenyl]sulfamic acid.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl]sulfamic acid?
The canonical SMILES for [4-(4-cyanophenyl)phenyl]sulfamic acid is N#Cc1ccc(-c2ccc(NS(=O)(=O)O)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl]sulfamic acid?
The InChIKey is CUGNFBUWEDMTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c14-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)15-19(16,17)18/h1-8,15H,(H,16,17,18).
What are the key properties of [4-(4-cyanophenyl)phenyl]sulfamic acid?
[4-(4-cyanophenyl)phenyl]sulfamic acid has a molecular weight of 274.30 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl]sulfamic acid is sourced from PubChem (CID 101234678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).