(4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate

C17H24O4S — CID 13192838

IUPAC(4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate
SMILESCC(CC1CCCCC1)C(=O)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O4S/c1-14(12-15-8-4-2-5-9-15)17(18)13-21-22(19,20)16-10-6-3-7-11-16/h3,6-7,10-11,14-15H,2,4-5,8-9,12-13H2,1H3
InChIKeyVAEJVRXDZGWCRU-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.57
Rot. Bonds7

About (4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate

(4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate (PubChem CID 13192838) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is (4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate.

Molecular Properties

Compound Name(4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate
PubChem CID13192838
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name(4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate
SMILESCC(CC1CCCCC1)C(=O)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O4S/c1-14(12-15-8-4-2-5-9-15)17(18)13-21-22(19,20)16-10-6-3-7-11-16/h3,6-7,10-11,14-15H,2,4-5,8-9,12-13H2,1H3
InChIKeyVAEJVRXDZGWCRU-UHFFFAOYSA-N
XLogP3.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.57
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 (4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate?
The IUPAC name of (4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate (CID 13192838) is (4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate.
What is the SMILES notation for (4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate?
The canonical SMILES for (4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate is CC(CC1CCCCC1)C(=O)COS(=O)(=O)c1ccccc1.
What is the InChIKey of (4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate?
The InChIKey is VAEJVRXDZGWCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-14(12-15-8-4-2-5-9-15)17(18)13-21-22(19,20)16-10-6-3-7-11-16/h3,6-7,10-11,14-15H,2,4-5,8-9,12-13H2,1H3.
What are the key properties of (4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate?
(4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate has a molecular weight of 324.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate is sourced from PubChem (CID 13192838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).