4-(benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one

C16H20O5S — CID 12827098

IUPAC4-(benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one
SMILESCOC(OC)C1CC(=O)C(C)=CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O5S/c1-11-9-15(13(10-14(11)17)16(20-2)21-3)22(18,19)12-7-5-4-6-8-12/h4-9,13,15-16H,10H2,1-3H3
InChIKeyGZGYZSPRHZLOMW-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.98
Rot. Bonds5

About 4-(benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one

4-(benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one (PubChem CID 12827098) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one
PubChem CID12827098
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Name4-(benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one
SMILESCOC(OC)C1CC(=O)C(C)=CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O5S/c1-11-9-15(13(10-14(11)17)16(20-2)21-3)22(18,19)12-7-5-4-6-8-12/h4-9,13,15-16H,10H2,1-3H3
InChIKeyGZGYZSPRHZLOMW-UHFFFAOYSA-N
XLogP1.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of 4-(benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one (CID 12827098) is 4-(benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 4-(benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 4-(benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one is COC(OC)C1CC(=O)C(C)=CC1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one?
The InChIKey is GZGYZSPRHZLOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5S/c1-11-9-15(13(10-14(11)17)16(20-2)21-3)22(18,19)12-7-5-4-6-8-12/h4-9,13,15-16H,10H2,1-3H3.
What are the key properties of 4-(benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one?
4-(benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one has a molecular weight of 324.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 12827098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).