(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate

C12H7ClN2O7S — CID 55566220

IUPAC(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1OS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H7ClN2O7S/c13-8-5-6-12(10(7-8)15(18)19)23(20,21)22-11-4-2-1-3-9(11)14(16)17/h1-7H
InChIKeySESDWBURTCUQOP-UHFFFAOYSA-N
MW358.72 g/mol
LogP2.92
Rot. Bonds5

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

(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate (PubChem CID 55566220) has the molecular formula C12H7ClN2O7S and a molecular weight of 358.72 g/mol. Its IUPAC name is (2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
PubChem CID55566220
Molecular FormulaC12H7ClN2O7S
Molecular Weight358.72 g/mol
Exact Mass357.97
IUPAC Name(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1OS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H7ClN2O7S/c13-8-5-6-12(10(7-8)15(18)19)23(20,21)22-11-4-2-1-3-9(11)14(16)17/h1-7H
InChIKeySESDWBURTCUQOP-UHFFFAOYSA-N
XLogP2.92
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.72
LogP ≤ 52.92
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

(2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate
CID 52567644
(4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate
CID 52567564
(2-nitrophenyl) 2,6-dichlorobenzenesulfonate
CID 26946627
(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39617811
(4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55565422
(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26949065
(2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate
CID 26531629
(2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate
CID 139192155
(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
CID 18075034
(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26528473
1-(4-chloro-2-nitrophenyl)sulfonylpiperidine
CID 47157093
4-chloro-N-cyclopropyl-2-nitrobenzenesulfonamide
CID 5188456

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate?
The IUPAC name of (2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate (CID 55566220) is (2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate.
What is the SMILES notation for (2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate?
The canonical SMILES for (2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate is O=[N+]([O-])c1ccccc1OS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate?
The InChIKey is SESDWBURTCUQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O7S/c13-8-5-6-12(10(7-8)15(18)19)23(20,21)22-11-4-2-1-3-9(11)14(16)17/h1-7H.
What are the key properties of (2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate?
(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate has a molecular weight of 358.72 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate is sourced from PubChem (CID 55566220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).