2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylbenzonitrile

C15H13NO3S — CID 101137683

IUPAC2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylbenzonitrile
SMILESCc1cc(O)cc(S(=O)(=O)c2cccc(C)c2C#N)c1
InChIInChI=1S/C15H13NO3S/c1-10-6-12(17)8-13(7-10)20(18,19)15-5-3-4-11(2)14(15)9-16/h3-8,17H,1-2H3
InChIKeySRUXUFSUBQBZJG-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.71
Rot. Bonds2

About 2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylbenzonitrile

2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylbenzonitrile (PubChem CID 101137683) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylbenzonitrile
PubChem CID101137683
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylbenzonitrile
SMILESCc1cc(O)cc(S(=O)(=O)c2cccc(C)c2C#N)c1
InChIInChI=1S/C15H13NO3S/c1-10-6-12(17)8-13(7-10)20(18,19)15-5-3-4-11(2)14(15)9-16/h3-8,17H,1-2H3
InChIKeySRUXUFSUBQBZJG-UHFFFAOYSA-N
XLogP2.71
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylphenol
CID 101301738
4-(3-hydroxy-5-methylphenyl)sulfonyl-2,3-dimethylphenol
CID 101301912
2-cyano-N-methoxy-3-methylbenzenesulfonamide
CID 86043278
2-fluoro-6-(2-methylphenyl)sulfonylbenzonitrile
CID 10683774
2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide
CID 73321099
methyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate
CID 59860526
2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile
CID 107799310
azane;3-hydroxy-5-methylbenzenesulfonic acid
CID 131888461
3-(3-methylphenyl)sulfonylphenol
CID 134285490
2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide
CID 86043309
2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-6-methylbenzonitrile;hydrochloride
CID 120665467
potassium 3-hydroxy-5-methylbenzenesulfonate
CID 23712897

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylbenzonitrile?
The IUPAC name of 2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylbenzonitrile (CID 101137683) is 2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylbenzonitrile.
What is the SMILES notation for 2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylbenzonitrile?
The canonical SMILES for 2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylbenzonitrile is Cc1cc(O)cc(S(=O)(=O)c2cccc(C)c2C#N)c1.
What is the InChIKey of 2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylbenzonitrile?
The InChIKey is SRUXUFSUBQBZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-10-6-12(17)8-13(7-10)20(18,19)15-5-3-4-11(2)14(15)9-16/h3-8,17H,1-2H3.
What are the key properties of 2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylbenzonitrile?
2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylbenzonitrile has a molecular weight of 287.34 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylbenzonitrile is sourced from PubChem (CID 101137683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).