2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate

C22H36O4S — CID 13003252

IUPAC2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate
SMILESCCCCCCCCCCC(=O)COS(=O)(=O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C22H36O4S/c1-6-7-8-9-10-11-12-13-14-21(23)16-26-27(24,25)22-19(4)17(2)15-18(3)20(22)5/h15H,6-14,16H2,1-5H3
InChIKeyKQRUXCCJZWRVMY-UHFFFAOYSA-N
MW396.59 g/mol
LogP5.73
Rot. Bonds13

About 2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate

2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate (PubChem CID 13003252) has the molecular formula C22H36O4S and a molecular weight of 396.59 g/mol. Its IUPAC name is 2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate.

Molecular Properties

Compound Name2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate
PubChem CID13003252
Molecular FormulaC22H36O4S
Molecular Weight396.59 g/mol
Exact Mass396.23
IUPAC Name2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate
SMILESCCCCCCCCCCC(=O)COS(=O)(=O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C22H36O4S/c1-6-7-8-9-10-11-12-13-14-21(23)16-26-27(24,25)22-19(4)17(2)15-18(3)20(22)5/h15H,6-14,16H2,1-5H3
InChIKeyKQRUXCCJZWRVMY-UHFFFAOYSA-N
XLogP5.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

2-oxononyl 4-methylbenzenesulfonate
CID 10519206
2-oxotridecyl hydrogen sulfate
CID 87105845
2-oxodecyl 2,4-dimethoxybenzenesulfonate
CID 13003280
1-methoxydecan-2-one
CID 10352423
N-hexyl-2,3,5,6-tetramethylbenzenesulfonamide
CID 19681252
hexyl 2,4,6-trimethylbenzenesulfonate
CID 71416672
azanium [(Z)-2-oxononadec-10-enyl] sulfate
CID 141405740
1-ethoxyhexadecan-2-one
CID 58991968
pentacosan-7-one
CID 54551687
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018

Frequently Asked Questions

What is the IUPAC name of 2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate?
The IUPAC name of 2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate (CID 13003252) is 2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate.
What is the SMILES notation for 2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate?
The canonical SMILES for 2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate is CCCCCCCCCCC(=O)COS(=O)(=O)c1c(C)c(C)cc(C)c1C.
What is the InChIKey of 2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate?
The InChIKey is KQRUXCCJZWRVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4S/c1-6-7-8-9-10-11-12-13-14-21(23)16-26-27(24,25)22-19(4)17(2)15-18(3)20(22)5/h15H,6-14,16H2,1-5H3.
What are the key properties of 2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate?
2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate has a molecular weight of 396.59 g/mol, XLogP of 5.73, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxododecyl 2,3,5,6-tetramethylbenzenesulfonate is sourced from PubChem (CID 13003252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).