(4-nitrophenyl) 2,3-dichlorobenzenesulfonate

C12H7Cl2NO5S — CID 4796433

IUPAC(4-nitrophenyl) 2,3-dichlorobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C12H7Cl2NO5S/c13-10-2-1-3-11(12(10)14)21(18,19)20-9-6-4-8(5-7-9)15(16)17/h1-7H
InChIKeyRQIZGRKAGRLGLK-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.67
Rot. Bonds4

About (4-nitrophenyl) 2,3-dichlorobenzenesulfonate

(4-nitrophenyl) 2,3-dichlorobenzenesulfonate (PubChem CID 4796433) has the molecular formula C12H7Cl2NO5S and a molecular weight of 348.16 g/mol. Its IUPAC name is (4-nitrophenyl) 2,3-dichlorobenzenesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl) 2,3-dichlorobenzenesulfonate
PubChem CID4796433
Molecular FormulaC12H7Cl2NO5S
Molecular Weight348.16 g/mol
Exact Mass346.94
IUPAC Name(4-nitrophenyl) 2,3-dichlorobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C12H7Cl2NO5S/c13-10-2-1-3-11(12(10)14)21(18,19)20-9-6-4-8(5-7-9)15(16)17/h1-7H
InChIKeyRQIZGRKAGRLGLK-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

(3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate
CID 10870880
(4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
CID 7938033
(4-nitrophenyl) 2,4-dimethylbenzenesulfonate
CID 12548769
(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
CID 172838791
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
CID 54228698
(4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate
CID 2797610
(3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35293704
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
(3-hydroxy-5-methylphenyl) 2,3-dichlorobenzenesulfonate
CID 10903724
phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
(4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate
CID 18704792

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2,3-dichlorobenzenesulfonate?
The IUPAC name of (4-nitrophenyl) 2,3-dichlorobenzenesulfonate (CID 4796433) is (4-nitrophenyl) 2,3-dichlorobenzenesulfonate.
What is the SMILES notation for (4-nitrophenyl) 2,3-dichlorobenzenesulfonate?
The canonical SMILES for (4-nitrophenyl) 2,3-dichlorobenzenesulfonate is O=[N+]([O-])c1ccc(OS(=O)(=O)c2cccc(Cl)c2Cl)cc1.
What is the InChIKey of (4-nitrophenyl) 2,3-dichlorobenzenesulfonate?
The InChIKey is RQIZGRKAGRLGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2NO5S/c13-10-2-1-3-11(12(10)14)21(18,19)20-9-6-4-8(5-7-9)15(16)17/h1-7H.
What are the key properties of (4-nitrophenyl) 2,3-dichlorobenzenesulfonate?
(4-nitrophenyl) 2,3-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 (4-nitrophenyl) 2,3-dichlorobenzenesulfonate is sourced from PubChem (CID 4796433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).