(4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate

C19H12ClNO6S — CID 52567564

IUPAC(4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate
SMILESO=C(c1ccccc1)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H12ClNO6S/c20-15-8-11-18(17(12-15)21(23)24)28(25,26)27-16-9-6-14(7-10-16)19(22)13-4-2-1-3-5-13/h1-12H
InChIKeyXMLFOEGMUHRBIT-UHFFFAOYSA-N
MW417.83 g/mol
LogP4.25
Rot. Bonds6

About (4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate

(4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate (PubChem CID 52567564) has the molecular formula C19H12ClNO6S and a molecular weight of 417.83 g/mol. Its IUPAC name is (4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate.

Molecular Properties

Compound Name(4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate
PubChem CID52567564
Molecular FormulaC19H12ClNO6S
Molecular Weight417.83 g/mol
Exact Mass417.01
IUPAC Name(4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate
SMILESO=C(c1ccccc1)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H12ClNO6S/c20-15-8-11-18(17(12-15)21(23)24)28(25,26)27-16-9-6-14(7-10-16)19(22)13-4-2-1-3-5-13/h1-12H
InChIKeyXMLFOEGMUHRBIT-UHFFFAOYSA-N
XLogP4.25
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.83
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-benzoylphenyl) 4-chlorobenzenesulfonate
CID 7314216
(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55566220
(4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55565422
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
2-benzoyl-4-chlorobenzenesulfonyl chloride
CID 2756600
[4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate
CID 2286266
(4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
CID 7938033
(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate
CID 15585522
(2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate
CID 52567644
(2-chloro-4-fluoro-5-nitrophenyl)-phenylmethanone
CID 18314505
(4-fluoro-2-methyl-5-nitrophenyl)-phenylmethanone
CID 163843120
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate?
The IUPAC name of (4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate (CID 52567564) is (4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate.
What is the SMILES notation for (4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate?
The canonical SMILES for (4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate is O=C(c1ccccc1)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate?
The InChIKey is XMLFOEGMUHRBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNO6S/c20-15-8-11-18(17(12-15)21(23)24)28(25,26)27-16-9-6-14(7-10-16)19(22)13-4-2-1-3-5-13/h1-12H.
What are the key properties of (4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate?
(4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate has a molecular weight of 417.83 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate is sourced from PubChem (CID 52567564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).