(2-nitrophenyl) 2,6-dichlorobenzenesulfonate

C12H7Cl2NO5S — CID 26946627

IUPAC(2-nitrophenyl) 2,6-dichlorobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1OS(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H7Cl2NO5S/c13-8-4-3-5-9(14)12(8)21(18,19)20-11-7-2-1-6-10(11)15(16)17/h1-7H
InChIKeyUZEWIIHSQDWYQH-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.67
Rot. Bonds4

About (2-nitrophenyl) 2,6-dichlorobenzenesulfonate

(2-nitrophenyl) 2,6-dichlorobenzenesulfonate (PubChem CID 26946627) has the molecular formula C12H7Cl2NO5S and a molecular weight of 348.16 g/mol. Its IUPAC name is (2-nitrophenyl) 2,6-dichlorobenzenesulfonate.

Molecular Properties

Compound Name(2-nitrophenyl) 2,6-dichlorobenzenesulfonate
PubChem CID26946627
Molecular FormulaC12H7Cl2NO5S
Molecular Weight348.16 g/mol
Exact Mass346.94
IUPAC Name(2-nitrophenyl) 2,6-dichlorobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1OS(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H7Cl2NO5S/c13-8-4-3-5-9(14)12(8)21(18,19)20-11-7-2-1-6-10(11)15(16)17/h1-7H
InChIKeyUZEWIIHSQDWYQH-UHFFFAOYSA-N
XLogP3.67
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55566220
(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26949065
(5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate
CID 26949061
1-(2-chloro-6-nitrophenyl)sulfonylazepane
CID 47952505
(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26528473
1,3,5-trichloro-2-(2-nitrophenoxy)benzene
CID 2306205
(2-nitrophenyl) phenylmethanesulfonate
CID 71444611
2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene
CID 89156894
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711
methyl N-(2-nitrophenoxy)sulfonylcarbamate
CID 110191137
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone
CID 27757654
(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39617811

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) 2,6-dichlorobenzenesulfonate?
The IUPAC name of (2-nitrophenyl) 2,6-dichlorobenzenesulfonate (CID 26946627) is (2-nitrophenyl) 2,6-dichlorobenzenesulfonate.
What is the SMILES notation for (2-nitrophenyl) 2,6-dichlorobenzenesulfonate?
The canonical SMILES for (2-nitrophenyl) 2,6-dichlorobenzenesulfonate is O=[N+]([O-])c1ccccc1OS(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2-nitrophenyl) 2,6-dichlorobenzenesulfonate?
The InChIKey is UZEWIIHSQDWYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2NO5S/c13-8-4-3-5-9(14)12(8)21(18,19)20-11-7-2-1-6-10(11)15(16)17/h1-7H.
What are the key properties of (2-nitrophenyl) 2,6-dichlorobenzenesulfonate?
(2-nitrophenyl) 2,6-dichlorobenzenesulfonate has a molecular weight of 348.16 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) 2,6-dichlorobenzenesulfonate is sourced from PubChem (CID 26946627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).