(1,3,3-trimethyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate

C17H24O4S — CID 5175068

IUPAC(1,3,3-trimethyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)CCCC(C)(C)C2=O)cc1
InChIInChI=1S/C17H24O4S/c1-13-6-8-14(9-7-13)22(19,20)21-12-17(4)11-5-10-16(2,3)15(17)18/h6-9H,5,10-12H2,1-4H3
InChIKeyZFSOVJAIWFDZGQ-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.49
Rot. Bonds4

About (1,3,3-trimethyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate

(1,3,3-trimethyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate (PubChem CID 5175068) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is (1,3,3-trimethyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,3,3-trimethyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate
PubChem CID5175068
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name(1,3,3-trimethyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)CCCC(C)(C)C2=O)cc1
InChIInChI=1S/C17H24O4S/c1-13-6-8-14(9-7-13)22(19,20)21-12-17(4)11-5-10-16(2,3)15(17)18/h6-9H,5,10-12H2,1-4H3
InChIKeyZFSOVJAIWFDZGQ-UHFFFAOYSA-N
XLogP3.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3,3-trimethyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (1,3,3-trimethyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate (CID 5175068) is (1,3,3-trimethyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (1,3,3-trimethyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (1,3,3-trimethyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(C)CCCC(C)(C)C2=O)cc1.
What is the InChIKey of (1,3,3-trimethyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate?
The InChIKey is ZFSOVJAIWFDZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-13-6-8-14(9-7-13)22(19,20)21-12-17(4)11-5-10-16(2,3)15(17)18/h6-9H,5,10-12H2,1-4H3.
What are the key properties of (1,3,3-trimethyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate?
(1,3,3-trimethyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate has a molecular weight of 324.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,3-trimethyl-2-oxocyclohexyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 5175068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).