(4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate

C14H10N2O6S — CID 26942322

IUPAC(4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate
SMILESCOc1cc(C#N)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H10N2O6S/c1-21-13-8-10(9-15)6-7-12(13)22-23(19,20)14-5-3-2-4-11(14)16(17)18/h2-8H,1H3
InChIKeyAQNLQYPCJOPBFS-UHFFFAOYSA-N
MW334.31 g/mol
LogP2.24
Rot. Bonds5

About (4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate

(4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate (PubChem CID 26942322) has the molecular formula C14H10N2O6S and a molecular weight of 334.31 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate
PubChem CID26942322
Molecular FormulaC14H10N2O6S
Molecular Weight334.31 g/mol
Exact Mass334.03
IUPAC Name(4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate
SMILESCOc1cc(C#N)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H10N2O6S/c1-21-13-8-10(9-15)6-7-12(13)22-23(19,20)14-5-3-2-4-11(14)16(17)18/h2-8H,1H3
InChIKeyAQNLQYPCJOPBFS-UHFFFAOYSA-N
XLogP2.24
TPSA119.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 52.24
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-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate
CID 26531629
[4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 126315882
(4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate
CID 26942342
(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39617811
(4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate
CID 51169722
[2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2287318
(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 55386916
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35300425
[2-methoxy-4-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2272447
(4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55565422
[2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2891035
[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 2272404

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate (CID 26942322) is (4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate is COc1cc(C#N)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate?
The InChIKey is AQNLQYPCJOPBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O6S/c1-21-13-8-10(9-15)6-7-12(13)22-23(19,20)14-5-3-2-4-11(14)16(17)18/h2-8H,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate?
(4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate has a molecular weight of 334.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate is sourced from PubChem (CID 26942322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).