5-nitro-2-phenylbenzenesulfonyl chloride

C12H8ClNO4S — CID 87546258

IUPAC5-nitro-2-phenylbenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(-c2ccccc2)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H8ClNO4S/c13-19(17,18)12-8-10(14(15)16)6-7-11(12)9-4-2-1-3-5-9/h1-8H
InChIKeyAZIQCEKPAMFQKK-UHFFFAOYSA-N
MW297.72 g/mol
LogP3.19
Rot. Bonds3

About 5-nitro-2-phenylbenzenesulfonyl chloride

5-nitro-2-phenylbenzenesulfonyl chloride (PubChem CID 87546258) has the molecular formula C12H8ClNO4S and a molecular weight of 297.72 g/mol. Its IUPAC name is 5-nitro-2-phenylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-nitro-2-phenylbenzenesulfonyl chloride
PubChem CID87546258
Molecular FormulaC12H8ClNO4S
Molecular Weight297.72 g/mol
Exact Mass296.99
IUPAC Name5-nitro-2-phenylbenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(-c2ccccc2)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H8ClNO4S/c13-19(17,18)12-8-10(14(15)16)6-7-11(12)9-4-2-1-3-5-9/h1-8H
InChIKeyAZIQCEKPAMFQKK-UHFFFAOYSA-N
XLogP3.19
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-2-(5-nitro-2-phenylphenyl)sulfonyl-1-phenylbenzene
CID 141390803
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
2-(bromomethyl)-4-nitro-1-phenylbenzene
CID 14317417
5-nitro-2-phenylbenzoyl chloride
CID 21406523
1-nitro-4-phenylbenzene;sulfurochloridic acid
CID 23180093
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
4-nitro-1-phenyl-2-(2-phenylethynyl)benzene
CID 11197319
2-methyl-5-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 2961153
2-ethyl-4-nitrobenzenesulfonyl chloride
CID 87194881
methane;nitrobenzene;sulfuryl dichloride
CID 174890288
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride
CID 150269142

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-phenylbenzenesulfonyl chloride?
The IUPAC name of 5-nitro-2-phenylbenzenesulfonyl chloride (CID 87546258) is 5-nitro-2-phenylbenzenesulfonyl chloride.
What is the SMILES notation for 5-nitro-2-phenylbenzenesulfonyl chloride?
The canonical SMILES for 5-nitro-2-phenylbenzenesulfonyl chloride is O=[N+]([O-])c1ccc(-c2ccccc2)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 5-nitro-2-phenylbenzenesulfonyl chloride?
The InChIKey is AZIQCEKPAMFQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO4S/c13-19(17,18)12-8-10(14(15)16)6-7-11(12)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 5-nitro-2-phenylbenzenesulfonyl chloride?
5-nitro-2-phenylbenzenesulfonyl chloride has a molecular weight of 297.72 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-phenylbenzenesulfonyl chloride is sourced from PubChem (CID 87546258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).