(3-cyanophenyl) 3-chlorobenzenesulfonate

C13H8ClNO3S — CID 51169238

IUPAC(3-cyanophenyl) 3-chlorobenzenesulfonate
SMILESN#Cc1cccc(OS(=O)(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C13H8ClNO3S/c14-11-4-2-6-13(8-11)19(16,17)18-12-5-1-3-10(7-12)9-15/h1-8H
InChIKeyPBKMIZGNMKSCTF-UHFFFAOYSA-N
MW293.73 g/mol
LogP2.98
Rot. Bonds3

About (3-cyanophenyl) 3-chlorobenzenesulfonate

(3-cyanophenyl) 3-chlorobenzenesulfonate (PubChem CID 51169238) has the molecular formula C13H8ClNO3S and a molecular weight of 293.73 g/mol. Its IUPAC name is (3-cyanophenyl) 3-chlorobenzenesulfonate.

Molecular Properties

Compound Name(3-cyanophenyl) 3-chlorobenzenesulfonate
PubChem CID51169238
Molecular FormulaC13H8ClNO3S
Molecular Weight293.73 g/mol
Exact Mass292.99
IUPAC Name(3-cyanophenyl) 3-chlorobenzenesulfonate
SMILESN#Cc1cccc(OS(=O)(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C13H8ClNO3S/c14-11-4-2-6-13(8-11)19(16,17)18-12-5-1-3-10(7-12)9-15/h1-8H
InChIKeyPBKMIZGNMKSCTF-UHFFFAOYSA-N
XLogP2.98
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) 3-chlorobenzenesulfonate?
The IUPAC name of (3-cyanophenyl) 3-chlorobenzenesulfonate (CID 51169238) is (3-cyanophenyl) 3-chlorobenzenesulfonate.
What is the SMILES notation for (3-cyanophenyl) 3-chlorobenzenesulfonate?
The canonical SMILES for (3-cyanophenyl) 3-chlorobenzenesulfonate is N#Cc1cccc(OS(=O)(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of (3-cyanophenyl) 3-chlorobenzenesulfonate?
The InChIKey is PBKMIZGNMKSCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO3S/c14-11-4-2-6-13(8-11)19(16,17)18-12-5-1-3-10(7-12)9-15/h1-8H.
What are the key properties of (3-cyanophenyl) 3-chlorobenzenesulfonate?
(3-cyanophenyl) 3-chlorobenzenesulfonate has a molecular weight of 293.73 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) 3-chlorobenzenesulfonate is sourced from PubChem (CID 51169238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).