1-cyclohexyl-7-propan-2-ylsulfonylheptan-2-one

C16H30O3S — CID 58143730

IUPAC1-cyclohexyl-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)CC1CCCCC1
InChIInChI=1S/C16H30O3S/c1-14(2)20(18,19)12-8-4-7-11-16(17)13-15-9-5-3-6-10-15/h14-15H,3-13H2,1-2H3
InChIKeyWTFFAPHLHKRCMO-UHFFFAOYSA-N
MW302.48 g/mol
LogP3.91
Rot. Bonds9

About 1-cyclohexyl-7-propan-2-ylsulfonylheptan-2-one

1-cyclohexyl-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58143730) has the molecular formula C16H30O3S and a molecular weight of 302.48 g/mol. Its IUPAC name is 1-cyclohexyl-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-cyclohexyl-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58143730
Molecular FormulaC16H30O3S
Molecular Weight302.48 g/mol
Exact Mass302.19
IUPAC Name1-cyclohexyl-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)CC1CCCCC1
InChIInChI=1S/C16H30O3S/c1-14(2)20(18,19)12-8-4-7-11-16(17)13-15-9-5-3-6-10-15/h14-15H,3-13H2,1-2H3
InChIKeyWTFFAPHLHKRCMO-UHFFFAOYSA-N
XLogP3.91
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-cyclohexyl-7-propan-2-ylsulfonylheptan-2-one (CID 58143730) is 1-cyclohexyl-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-cyclohexyl-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-cyclohexyl-7-propan-2-ylsulfonylheptan-2-one is CC(C)S(=O)(=O)CCCCCC(=O)CC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is WTFFAPHLHKRCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3S/c1-14(2)20(18,19)12-8-4-7-11-16(17)13-15-9-5-3-6-10-15/h14-15H,3-13H2,1-2H3.
What are the key properties of 1-cyclohexyl-7-propan-2-ylsulfonylheptan-2-one?
1-cyclohexyl-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 302.48 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58143730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).