6-hydroxy-2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one

C17H22O4S — CID 15895673

IUPAC6-hydroxy-2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one
SMILESCC1=C(CS(=O)(=O)c2ccc(C)cc2)C(C)(C)CC(O)C1=O
InChIInChI=1S/C17H22O4S/c1-11-5-7-13(8-6-11)22(20,21)10-14-12(2)16(19)15(18)9-17(14,3)4/h5-8,15,18H,9-10H2,1-4H3
InChIKeyQJXVQUNBIHBEQC-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.45
Rot. Bonds3

About 6-hydroxy-2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one

6-hydroxy-2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one (PubChem CID 15895673) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is 6-hydroxy-2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name6-hydroxy-2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one
PubChem CID15895673
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name6-hydroxy-2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one
SMILESCC1=C(CS(=O)(=O)c2ccc(C)cc2)C(C)(C)CC(O)C1=O
InChIInChI=1S/C17H22O4S/c1-11-5-7-13(8-6-11)22(20,21)10-14-12(2)16(19)15(18)9-17(14,3)4/h5-8,15,18H,9-10H2,1-4H3
InChIKeyQJXVQUNBIHBEQC-UHFFFAOYSA-N
XLogP2.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one?
The IUPAC name of 6-hydroxy-2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one (CID 15895673) is 6-hydroxy-2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 6-hydroxy-2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one?
The canonical SMILES for 6-hydroxy-2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one is CC1=C(CS(=O)(=O)c2ccc(C)cc2)C(C)(C)CC(O)C1=O.
What is the InChIKey of 6-hydroxy-2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one?
The InChIKey is QJXVQUNBIHBEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4S/c1-11-5-7-13(8-6-11)22(20,21)10-14-12(2)16(19)15(18)9-17(14,3)4/h5-8,15,18H,9-10H2,1-4H3.
What are the key properties of 6-hydroxy-2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one?
6-hydroxy-2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one has a molecular weight of 322.43 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 15895673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).