(3-oxocyclohexyl)methyl 4-methylbenzenesulfonate

C14H18O4S — CID 573550

IUPAC(3-oxocyclohexyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCCC(=O)C2)cc1
InChIInChI=1S/C14H18O4S/c1-11-5-7-14(8-6-11)19(16,17)18-10-12-3-2-4-13(15)9-12/h5-8,12H,2-4,9-10H2,1H3
InChIKeySCDQRFSGQHJVDK-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.46
Rot. Bonds4

About (3-oxocyclohexyl)methyl 4-methylbenzenesulfonate

(3-oxocyclohexyl)methyl 4-methylbenzenesulfonate (PubChem CID 573550) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is (3-oxocyclohexyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-oxocyclohexyl)methyl 4-methylbenzenesulfonate
PubChem CID573550
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name(3-oxocyclohexyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCCC(=O)C2)cc1
InChIInChI=1S/C14H18O4S/c1-11-5-7-14(8-6-11)19(16,17)18-10-12-3-2-4-13(15)9-12/h5-8,12H,2-4,9-10H2,1H3
InChIKeySCDQRFSGQHJVDK-UHFFFAOYSA-N
XLogP2.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.46
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 (3-oxocyclohexyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3-oxocyclohexyl)methyl 4-methylbenzenesulfonate (CID 573550) is (3-oxocyclohexyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3-oxocyclohexyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3-oxocyclohexyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCCC(=O)C2)cc1.
What is the InChIKey of (3-oxocyclohexyl)methyl 4-methylbenzenesulfonate?
The InChIKey is SCDQRFSGQHJVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-11-5-7-14(8-6-11)19(16,17)18-10-12-3-2-4-13(15)9-12/h5-8,12H,2-4,9-10H2,1H3.
What are the key properties of (3-oxocyclohexyl)methyl 4-methylbenzenesulfonate?
(3-oxocyclohexyl)methyl 4-methylbenzenesulfonate has a molecular weight of 282.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 573550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).