dodecyl 2-methyl-3-oxo-5-propan-2-ylcyclohexane-1-sulfonate

C22H42O4S — CID 174706005

IUPACdodecyl 2-methyl-3-oxo-5-propan-2-ylcyclohexane-1-sulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)C1CC(C(C)C)CC(=O)C1C
InChIInChI=1S/C22H42O4S/c1-5-6-7-8-9-10-11-12-13-14-15-26-27(24,25)22-17-20(18(2)3)16-21(23)19(22)4/h18-20,22H,5-17H2,1-4H3
InChIKeyRXFVLHAJYLGADX-UHFFFAOYSA-N
MW402.64 g/mol
LogP5.89
Rot. Bonds14

About dodecyl 2-methyl-3-oxo-5-propan-2-ylcyclohexane-1-sulfonate

dodecyl 2-methyl-3-oxo-5-propan-2-ylcyclohexane-1-sulfonate (PubChem CID 174706005) has the molecular formula C22H42O4S and a molecular weight of 402.64 g/mol. Its IUPAC name is dodecyl 2-methyl-3-oxo-5-propan-2-ylcyclohexane-1-sulfonate.

Molecular Properties

Compound Namedodecyl 2-methyl-3-oxo-5-propan-2-ylcyclohexane-1-sulfonate
PubChem CID174706005
Molecular FormulaC22H42O4S
Molecular Weight402.64 g/mol
Exact Mass402.28
IUPAC Namedodecyl 2-methyl-3-oxo-5-propan-2-ylcyclohexane-1-sulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)C1CC(C(C)C)CC(=O)C1C
InChIInChI=1S/C22H42O4S/c1-5-6-7-8-9-10-11-12-13-14-15-26-27(24,25)22-17-20(18(2)3)16-21(23)19(22)4/h18-20,22H,5-17H2,1-4H3
InChIKeyRXFVLHAJYLGADX-UHFFFAOYSA-N
XLogP5.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.64
LogP ≤ 55.89
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'}

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Related Compounds

potassium decyl sulfate
CID 23673657
calcium nonyl sulfate
CID 101286747
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
copper(1+);dodecyl sulfate
CID 174360133
disodium bis(hexadecyl sulfate)
CID 10394875
magnesium bis(tricosyl sulfate)
CID 101286759
zinc octyl sulfate
CID 139716471
cesium dodecyl sulfate
CID 23711718

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-methyl-3-oxo-5-propan-2-ylcyclohexane-1-sulfonate?
The IUPAC name of dodecyl 2-methyl-3-oxo-5-propan-2-ylcyclohexane-1-sulfonate (CID 174706005) is dodecyl 2-methyl-3-oxo-5-propan-2-ylcyclohexane-1-sulfonate.
What is the SMILES notation for dodecyl 2-methyl-3-oxo-5-propan-2-ylcyclohexane-1-sulfonate?
The canonical SMILES for dodecyl 2-methyl-3-oxo-5-propan-2-ylcyclohexane-1-sulfonate is CCCCCCCCCCCCOS(=O)(=O)C1CC(C(C)C)CC(=O)C1C.
What is the InChIKey of dodecyl 2-methyl-3-oxo-5-propan-2-ylcyclohexane-1-sulfonate?
The InChIKey is RXFVLHAJYLGADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4S/c1-5-6-7-8-9-10-11-12-13-14-15-26-27(24,25)22-17-20(18(2)3)16-21(23)19(22)4/h18-20,22H,5-17H2,1-4H3.
What are the key properties of dodecyl 2-methyl-3-oxo-5-propan-2-ylcyclohexane-1-sulfonate?
dodecyl 2-methyl-3-oxo-5-propan-2-ylcyclohexane-1-sulfonate has a molecular weight of 402.64 g/mol, XLogP of 5.89, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-methyl-3-oxo-5-propan-2-ylcyclohexane-1-sulfonate is sourced from PubChem (CID 174706005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).