(2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate

C15H12ClNO4S — CID 60538361

IUPAC(2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate
SMILESCOc1cc(C)ccc1OS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H12ClNO4S/c1-10-3-6-14(15(7-10)20-2)21-22(18,19)12-5-4-11(9-17)13(16)8-12/h3-8H,1-2H3
InChIKeyAFCBNYSGMSJLCX-UHFFFAOYSA-N
MW337.78 g/mol
LogP3.30
Rot. Bonds4

About (2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate

(2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate (PubChem CID 60538361) has the molecular formula C15H12ClNO4S and a molecular weight of 337.78 g/mol. Its IUPAC name is (2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate.

Molecular Properties

Compound Name(2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate
PubChem CID60538361
Molecular FormulaC15H12ClNO4S
Molecular Weight337.78 g/mol
Exact Mass337.02
IUPAC Name(2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate
SMILESCOc1cc(C)ccc1OS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H12ClNO4S/c1-10-3-6-14(15(7-10)20-2)21-22(18,19)12-5-4-11(9-17)13(16)8-12/h3-8H,1-2H3
InChIKeyAFCBNYSGMSJLCX-UHFFFAOYSA-N
XLogP3.30
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60540747
(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39620585
(2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538384
(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 30327307
(2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate
CID 18086401
(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
CID 2193492
3-chloro-N-(2-chloro-4-methylphenyl)-4-cyanobenzenesulfonamide
CID 115588624
(4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate
CID 26942342
2-(4-cyano-2-methoxyphenoxy)-4-methylbenzonitrile
CID 62303478
(2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate
CID 26946757
[(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 20811104
2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile
CID 62302270

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate?
The IUPAC name of (2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate (CID 60538361) is (2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate.
What is the SMILES notation for (2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate?
The canonical SMILES for (2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate is COc1cc(C)ccc1OS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of (2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate?
The InChIKey is AFCBNYSGMSJLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4S/c1-10-3-6-14(15(7-10)20-2)21-22(18,19)12-5-4-11(9-17)13(16)8-12/h3-8H,1-2H3.
What are the key properties of (2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate?
(2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate has a molecular weight of 337.78 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate is sourced from PubChem (CID 60538361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).