(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate

C15H13NO5S — CID 2804187

IUPAC(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Oc2ccc(C#N)cc2)c1
InChIInChI=1S/C15H13NO5S/c1-19-13-7-8-14(20-2)15(9-13)22(17,18)21-12-5-3-11(10-16)4-6-12/h3-9H,1-2H3
InChIKeyIORYRRDRZKZFFW-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.34
Rot. Bonds5

About (4-cyanophenyl) 2,5-dimethoxybenzenesulfonate

(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate (PubChem CID 2804187) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is (4-cyanophenyl) 2,5-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
PubChem CID2804187
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Oc2ccc(C#N)cc2)c1
InChIInChI=1S/C15H13NO5S/c1-19-13-7-8-14(20-2)15(9-13)22(17,18)21-12-5-3-11(10-16)4-6-12/h3-9H,1-2H3
InChIKeyIORYRRDRZKZFFW-UHFFFAOYSA-N
XLogP2.34
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
(3-bromophenyl) 2,5-dimethoxybenzenesulfonate
CID 7574279
(4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate
CID 2725580
(2-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 172894052
(2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate
CID 138994822
(2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate
CID 166404804
ethyl 2,5-dimethoxybenzenesulfonate
CID 164678093
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
4-methoxy(13C)benzonitrile
CID 175991125
5-(4-cyanophenyl)-2-methoxybenzenesulfonyl chloride
CID 54293820
(4-methoxyphenyl) 2,5-diethoxybenzenesulfonate
CID 2282376
4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile
CID 7627302

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2,5-dimethoxybenzenesulfonate?
The IUPAC name of (4-cyanophenyl) 2,5-dimethoxybenzenesulfonate (CID 2804187) is (4-cyanophenyl) 2,5-dimethoxybenzenesulfonate.
What is the SMILES notation for (4-cyanophenyl) 2,5-dimethoxybenzenesulfonate?
The canonical SMILES for (4-cyanophenyl) 2,5-dimethoxybenzenesulfonate is COc1ccc(OC)c(S(=O)(=O)Oc2ccc(C#N)cc2)c1.
What is the InChIKey of (4-cyanophenyl) 2,5-dimethoxybenzenesulfonate?
The InChIKey is IORYRRDRZKZFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-19-13-7-8-14(20-2)15(9-13)22(17,18)21-12-5-3-11(10-16)4-6-12/h3-9H,1-2H3.
What are the key properties of (4-cyanophenyl) 2,5-dimethoxybenzenesulfonate?
(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate has a molecular weight of 319.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2,5-dimethoxybenzenesulfonate is sourced from PubChem (CID 2804187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).