(2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate

C13H7ClN2O5S — CID 26531629

IUPAC(2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H7ClN2O5S/c14-10-7-9(8-15)5-6-12(10)21-22(19,20)13-4-2-1-3-11(13)16(17)18/h1-7H
InChIKeyOUEDLXXQRIYITP-UHFFFAOYSA-N
MW338.73 g/mol
LogP2.89
Rot. Bonds4

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

(2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate (PubChem CID 26531629) has the molecular formula C13H7ClN2O5S and a molecular weight of 338.73 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate
PubChem CID26531629
Molecular FormulaC13H7ClN2O5S
Molecular Weight338.73 g/mol
Exact Mass337.98
IUPAC Name(2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H7ClN2O5S/c14-10-7-9(8-15)5-6-12(10)21-22(19,20)13-4-2-1-3-11(13)16(17)18/h1-7H
InChIKeyOUEDLXXQRIYITP-UHFFFAOYSA-N
XLogP2.89
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.73
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate
CID 26942322
3-chloro-4-(2-nitrophenoxy)benzonitrile
CID 11708872
3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile
CID 104831691
(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55566220
(2,4-dichlorophenyl) 4-cyanobenzenesulfonate
CID 2805763
(2R)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide
CID 8976832
(2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide
CID 8976828
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
CID 63088716
(2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate
CID 26531666
(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26949065
(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26528473
(2,4-dichlorophenyl) 3-cyanobenzenesulfonate
CID 51169820

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate?
The IUPAC name of (2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate (CID 26531629) is (2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate?
The canonical SMILES for (2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate is N#Cc1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of (2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate?
The InChIKey is OUEDLXXQRIYITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O5S/c14-10-7-9(8-15)5-6-12(10)21-22(19,20)13-4-2-1-3-11(13)16(17)18/h1-7H.
What are the key properties of (2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate?
(2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate has a molecular weight of 338.73 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate is sourced from PubChem (CID 26531629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).