4-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylphenol

C14H16O3S — CID 59027550

IUPAC4-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylphenol
SMILESCC1=CC=C(S(=O)(=O)c2cc(C)ccc2O)CC1
InChIInChI=1S/C14H16O3S/c1-10-3-6-12(7-4-10)18(16,17)14-9-11(2)5-8-13(14)15/h3,5-6,8-9,15H,4,7H2,1-2H3
InChIKeyPNCJNBMMZQSZKE-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.10
Rot. Bonds2

About 4-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylphenol

4-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylphenol (PubChem CID 59027550) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylphenol.

Molecular Properties

Compound Name4-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylphenol
PubChem CID59027550
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name4-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylphenol
SMILESCC1=CC=C(S(=O)(=O)c2cc(C)ccc2O)CC1
InChIInChI=1S/C14H16O3S/c1-10-3-6-12(7-4-10)18(16,17)14-9-11(2)5-8-13(14)15/h3,5-6,8-9,15H,4,7H2,1-2H3
InChIKeyPNCJNBMMZQSZKE-UHFFFAOYSA-N
XLogP3.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylphenol?
The IUPAC name of 4-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylphenol (CID 59027550) is 4-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylphenol.
What is the SMILES notation for 4-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylphenol?
The canonical SMILES for 4-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylphenol is CC1=CC=C(S(=O)(=O)c2cc(C)ccc2O)CC1.
What is the InChIKey of 4-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylphenol?
The InChIKey is PNCJNBMMZQSZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-10-3-6-12(7-4-10)18(16,17)14-9-11(2)5-8-13(14)15/h3,5-6,8-9,15H,4,7H2,1-2H3.
What are the key properties of 4-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylphenol?
4-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylphenol has a molecular weight of 264.35 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylphenol is sourced from PubChem (CID 59027550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).