(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid

C10H20O3S — CID 14806226

IUPAC(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1S(=O)(=O)O
InChIInChI=1S/C10H20O3S/c1-7(2)9-5-4-8(3)6-10(9)14(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13)/t8-,9+,10+/m1/s1
InChIKeyDCWMBEUQQVVRLL-UTLUCORTSA-N
MW220.33 g/mol
LogP2.34
Rot. Bonds2

About (1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid

(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid (PubChem CID 14806226) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is (1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid
PubChem CID14806226
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1S(=O)(=O)O
InChIInChI=1S/C10H20O3S/c1-7(2)9-5-4-8(3)6-10(9)14(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13)/t8-,9+,10+/m1/s1
InChIKeyDCWMBEUQQVVRLL-UTLUCORTSA-N
XLogP2.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid 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

(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonyl chloride
CID 155973554
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfonylformonitrile
CID 15325099
iodo-dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-λ4-sulfane
CID 130177362
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
CID 66630118
CID 66630118
hypochlorous acid;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 174568794
hexakis[(-)-menthyl]distannane
CID 86177037
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
azane;2-methylcyclopropane-1-sulfonic acid
CID 174740812
4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide
CID 11728401
3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid
CID 87267060
(1S,2S,4R)-4-methyl-2-propan-2-ylcyclohexan-1-ol
CID 15605903

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid?
The IUPAC name of (1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid (CID 14806226) is (1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid.
What is the SMILES notation for (1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid?
The canonical SMILES for (1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1S(=O)(=O)O.
What is the InChIKey of (1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid?
The InChIKey is DCWMBEUQQVVRLL-UTLUCORTSA-N. The full InChI is InChI=1S/C10H20O3S/c1-7(2)9-5-4-8(3)6-10(9)14(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13)/t8-,9+,10+/m1/s1.
What are the key properties of (1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid?
(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid has a molecular weight of 220.33 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid is sourced from PubChem (CID 14806226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).