(4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate

C15H12ClNO7S — CID 55565422

IUPAC(4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate
SMILESCOc1cc(C(C)=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO7S/c1-9(18)10-3-5-13(14(7-10)23-2)24-25(21,22)15-6-4-11(16)8-12(15)17(19)20/h3-8H,1-2H3
InChIKeyIGEBQZZVFFPYPO-UHFFFAOYSA-N
MW385.78 g/mol
LogP3.23
Rot. Bonds6

About (4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate

(4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate (PubChem CID 55565422) has the molecular formula C15H12ClNO7S and a molecular weight of 385.78 g/mol. Its IUPAC name is (4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate.

Molecular Properties

Compound Name(4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate
PubChem CID55565422
Molecular FormulaC15H12ClNO7S
Molecular Weight385.78 g/mol
Exact Mass385.00
IUPAC Name(4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate
SMILESCOc1cc(C(C)=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO7S/c1-9(18)10-3-5-13(14(7-10)23-2)24-25(21,22)15-6-4-11(16)8-12(15)17(19)20/h3-8H,1-2H3
InChIKeyIGEBQZZVFFPYPO-UHFFFAOYSA-N
XLogP3.23
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate
CID 55908737
(4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 30327692
(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55566220
1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone
CID 9112487
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
(4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate
CID 52567564
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide
CID 55474791
1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone
CID 62908717
(4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate
CID 26942322
4-(4-chloro-2-nitrophenoxy)-N-(3,4-dimethylphenyl)-3-methoxybenzamide
CID 18281892

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate?
The IUPAC name of (4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate (CID 55565422) is (4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate.
What is the SMILES notation for (4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate?
The canonical SMILES for (4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate is COc1cc(C(C)=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate?
The InChIKey is IGEBQZZVFFPYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO7S/c1-9(18)10-3-5-13(14(7-10)23-2)24-25(21,22)15-6-4-11(16)8-12(15)17(19)20/h3-8H,1-2H3.
What are the key properties of (4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate?
(4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate has a molecular weight of 385.78 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate is sourced from PubChem (CID 55565422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).