(2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate

C15H10ClNO7S — CID 141326828

IUPAC(2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)Oc2ccccc2C(=O)Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClNO7S/c1-25(22,23)9-6-7-10(12(8-9)17(20)21)15(19)24-13-5-3-2-4-11(13)14(16)18/h2-8H,1H3
InChIKeyJMSPTDVEVCJZAP-UHFFFAOYSA-N
MW383.77 g/mol
LogP2.60
Rot. Bonds5

About (2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate

(2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate (PubChem CID 141326828) has the molecular formula C15H10ClNO7S and a molecular weight of 383.77 g/mol. Its IUPAC name is (2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate.

Molecular Properties

Compound Name(2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate
PubChem CID141326828
Molecular FormulaC15H10ClNO7S
Molecular Weight383.77 g/mol
Exact Mass382.99
IUPAC Name(2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)Oc2ccccc2C(=O)Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClNO7S/c1-25(22,23)9-6-7-10(12(8-9)17(20)21)15(19)24-13-5-3-2-4-11(13)14(16)18/h2-8H,1H3
InChIKeyJMSPTDVEVCJZAP-UHFFFAOYSA-N
XLogP2.60
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.77
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
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methyl 5-methylsulfonyl-2-nitrobenzoate
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1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
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(4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate
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4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
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2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
CID 75488559
N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide
CID 141410807
(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate
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(2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate
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2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
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Frequently Asked Questions

What is the IUPAC name of (2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate?
The IUPAC name of (2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate (CID 141326828) is (2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate.
What is the SMILES notation for (2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate?
The canonical SMILES for (2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)Oc2ccccc2C(=O)Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate?
The InChIKey is JMSPTDVEVCJZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO7S/c1-25(22,23)9-6-7-10(12(8-9)17(20)21)15(19)24-13-5-3-2-4-11(13)14(16)18/h2-8H,1H3.
What are the key properties of (2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate?
(2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate has a molecular weight of 383.77 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate is sourced from PubChem (CID 141326828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).