(4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate

C13H12N2O5S — CID 26942387

IUPAC(4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
SMILESCOc1cc(C#N)ccc1OS(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C13H12N2O5S/c1-8-13(9(2)19-15-8)21(16,17)20-11-5-4-10(7-14)6-12(11)18-3/h4-6H,1-3H3
InChIKeyHEJZJFCRGMBRKO-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.94
Rot. Bonds4

About (4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate

(4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate (PubChem CID 26942387) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
PubChem CID26942387
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name(4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
SMILESCOc1cc(C#N)ccc1OS(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C13H12N2O5S/c1-8-13(9(2)19-15-8)21(16,17)20-11-5-4-10(7-14)6-12(11)18-3/h4-6H,1-3H3
InChIKeyHEJZJFCRGMBRKO-UHFFFAOYSA-N
XLogP1.94
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate
CID 26942342
N-(2-chloro-4-cyanophenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 103791873
N-(2-cyano-6-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 107468239
(4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate
CID 26942322
(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 55386916
4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile
CID 154720947
N-[5-(3-cyanoanilino)-2-pyridinyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 113037237
N-[(5-fluoro-2-methoxyphenyl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 24608462
4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
CID 43807788
N-[3-(3,4-dimethoxyphenyl)propyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 17463981
N-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 35606688
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-fluorobenzonitrile
CID 103792121

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate (CID 26942387) is (4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate is COc1cc(C#N)ccc1OS(=O)(=O)c1c(C)noc1C.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate?
The InChIKey is HEJZJFCRGMBRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-8-13(9(2)19-15-8)21(16,17)20-11-5-4-10(7-14)6-12(11)18-3/h4-6H,1-3H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate?
(4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate has a molecular weight of 308.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate is sourced from PubChem (CID 26942387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).