2,4,6-trimethylidenecyclohexane-1-sulfonic acid

C9H12O3S — CID 155661959

IUPAC2,4,6-trimethylidenecyclohexane-1-sulfonic acid
SMILESC=C1CC(=C)C(S(=O)(=O)O)C(=C)C1
InChIInChI=1S/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h9H,1-5H2,(H,10,11,12)
InChIKeyWWGWCWPJZUAURX-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.71
Rot. Bonds1

About 2,4,6-trimethylidenecyclohexane-1-sulfonic acid

2,4,6-trimethylidenecyclohexane-1-sulfonic acid (PubChem CID 155661959) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2,4,6-trimethylidenecyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name2,4,6-trimethylidenecyclohexane-1-sulfonic acid
PubChem CID155661959
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name2,4,6-trimethylidenecyclohexane-1-sulfonic acid
SMILESC=C1CC(=C)C(S(=O)(=O)O)C(=C)C1
InChIInChI=1S/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h9H,1-5H2,(H,10,11,12)
InChIKeyWWGWCWPJZUAURX-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclopropanesulfonic acid
CID 10419166
7,8,16,17-tetramethyl-3,12-dimethylidenetricyclo[12.4.0.05,10]octadeca-1(14),5(10),7,16-tetraene-6,9,15,18-tetrone
CID 101066714
7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone
CID 101066716
3-(hydroperoxymethyl)-5-methylidenecyclohexan-1-one
CID 59889555
azane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid
CID 175027298
ethene;sulfuric acid
CID 88750210
CID 58391572
CID 58391572
cyclopentanesulfonic acid
CID 15707015
2-oxoazetidine-3-sulfonic acid
CID 174294996
(1R)-2-methylidenecyclopropane-1-carboxylic acid
CID 54231794
alumane;formaldehyde;sulfuric acid
CID 174954580
CID 159180001
CID 159180001

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethylidenecyclohexane-1-sulfonic acid?
The IUPAC name of 2,4,6-trimethylidenecyclohexane-1-sulfonic acid (CID 155661959) is 2,4,6-trimethylidenecyclohexane-1-sulfonic acid.
What is the SMILES notation for 2,4,6-trimethylidenecyclohexane-1-sulfonic acid?
The canonical SMILES for 2,4,6-trimethylidenecyclohexane-1-sulfonic acid is C=C1CC(=C)C(S(=O)(=O)O)C(=C)C1.
What is the InChIKey of 2,4,6-trimethylidenecyclohexane-1-sulfonic acid?
The InChIKey is WWGWCWPJZUAURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h9H,1-5H2,(H,10,11,12).
What are the key properties of 2,4,6-trimethylidenecyclohexane-1-sulfonic acid?
2,4,6-trimethylidenecyclohexane-1-sulfonic acid has a molecular weight of 200.26 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethylidenecyclohexane-1-sulfonic acid is sourced from PubChem (CID 155661959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).