2-[3-(benzenesulfonyl)-2-methylpropyl]cyclododecan-1-one

C22H34O3S — CID 20501202

IUPAC2-[3-(benzenesulfonyl)-2-methylpropyl]cyclododecan-1-one
SMILESCC(CC1CCCCCCCCCCC1=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H34O3S/c1-19(18-26(24,25)21-14-10-8-11-15-21)17-20-13-9-6-4-2-3-5-7-12-16-22(20)23/h8,10-11,14-15,19-20H,2-7,9,12-13,16-18H2,1H3
InChIKeyJHZWXEDXVBMPNM-UHFFFAOYSA-N
MW378.58 g/mol
LogP5.59
Rot. Bonds5

About 2-[3-(benzenesulfonyl)-2-methylpropyl]cyclododecan-1-one

2-[3-(benzenesulfonyl)-2-methylpropyl]cyclododecan-1-one (PubChem CID 20501202) has the molecular formula C22H34O3S and a molecular weight of 378.58 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-2-methylpropyl]cyclododecan-1-one.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-2-methylpropyl]cyclododecan-1-one
PubChem CID20501202
Molecular FormulaC22H34O3S
Molecular Weight378.58 g/mol
Exact Mass378.22
IUPAC Name2-[3-(benzenesulfonyl)-2-methylpropyl]cyclododecan-1-one
SMILESCC(CC1CCCCCCCCCCC1=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H34O3S/c1-19(18-26(24,25)21-14-10-8-11-15-21)17-20-13-9-6-4-2-3-5-7-12-16-22(20)23/h8,10-11,14-15,19-20H,2-7,9,12-13,16-18H2,1H3
InChIKeyJHZWXEDXVBMPNM-UHFFFAOYSA-N
XLogP5.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[3-(benzenesulfonyl)-2-methylpropyl]cyclododecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-2-methylpropyl]cyclododecan-1-one?
The IUPAC name of 2-[3-(benzenesulfonyl)-2-methylpropyl]cyclododecan-1-one (CID 20501202) is 2-[3-(benzenesulfonyl)-2-methylpropyl]cyclododecan-1-one.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-2-methylpropyl]cyclododecan-1-one?
The canonical SMILES for 2-[3-(benzenesulfonyl)-2-methylpropyl]cyclododecan-1-one is CC(CC1CCCCCCCCCCC1=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)-2-methylpropyl]cyclododecan-1-one?
The InChIKey is JHZWXEDXVBMPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3S/c1-19(18-26(24,25)21-14-10-8-11-15-21)17-20-13-9-6-4-2-3-5-7-12-16-22(20)23/h8,10-11,14-15,19-20H,2-7,9,12-13,16-18H2,1H3.
What are the key properties of 2-[3-(benzenesulfonyl)-2-methylpropyl]cyclododecan-1-one?
2-[3-(benzenesulfonyl)-2-methylpropyl]cyclododecan-1-one has a molecular weight of 378.58 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-2-methylpropyl]cyclododecan-1-one is sourced from PubChem (CID 20501202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).