(4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate

C15H12N2O5S — CID 46633507

IUPAC(4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Oc2ccc(C#N)cc2)c1C
InChIInChI=1S/C15H12N2O5S/c1-10-7-13(17(18)19)8-15(11(10)2)23(20,21)22-14-5-3-12(9-16)4-6-14/h3-8H,1-2H3
InChIKeyQQIDQQKOUOUSCY-UHFFFAOYSA-N
MW332.34 g/mol
LogP2.85
Rot. Bonds4

About (4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate

(4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate (PubChem CID 46633507) has the molecular formula C15H12N2O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is (4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate.

Molecular Properties

Compound Name(4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
PubChem CID46633507
Molecular FormulaC15H12N2O5S
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC Name(4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Oc2ccc(C#N)cc2)c1C
InChIInChI=1S/C15H12N2O5S/c1-10-7-13(17(18)19)8-15(11(10)2)23(20,21)22-14-5-3-12(9-16)4-6-14/h3-8H,1-2H3
InChIKeyQQIDQQKOUOUSCY-UHFFFAOYSA-N
XLogP2.85
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.85
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-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26526884
(4-nitrophenyl) 2,4-dimethylbenzenesulfonate
CID 12548769
phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid
CID 2339166
(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
CID 2804187
quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26526896
(2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26528996
4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile
CID 62981573
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 55023407
methyl 2-methyl-4-nitrobenzenesulfonate
CID 163476043
(4-cyanophenyl) 4-ethynylbenzenesulfonate
CID 154972106

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate?
The IUPAC name of (4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate (CID 46633507) is (4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate.
What is the SMILES notation for (4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate?
The canonical SMILES for (4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Oc2ccc(C#N)cc2)c1C.
What is the InChIKey of (4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate?
The InChIKey is QQIDQQKOUOUSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S/c1-10-7-13(17(18)19)8-15(11(10)2)23(20,21)22-14-5-3-12(9-16)4-6-14/h3-8H,1-2H3.
What are the key properties of (4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate?
(4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate has a molecular weight of 332.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate is sourced from PubChem (CID 46633507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).