1,2-bis(2-methylpropyl)cyclohexane-1-sulfonic acid

C14H28O3S — CID 87527626

IUPAC1,2-bis(2-methylpropyl)cyclohexane-1-sulfonic acid
SMILESCC(C)CC1CCCCC1(CC(C)C)S(=O)(=O)O
InChIInChI=1S/C14H28O3S/c1-11(2)9-13-7-5-6-8-14(13,10-12(3)4)18(15,16)17/h11-13H,5-10H2,1-4H3,(H,15,16,17)
InChIKeyQDJHZVFPZIXATE-UHFFFAOYSA-N
MW276.44 g/mol
LogP3.90
Rot. Bonds5

About 1,2-bis(2-methylpropyl)cyclohexane-1-sulfonic acid

1,2-bis(2-methylpropyl)cyclohexane-1-sulfonic acid (PubChem CID 87527626) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is 1,2-bis(2-methylpropyl)cyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name1,2-bis(2-methylpropyl)cyclohexane-1-sulfonic acid
PubChem CID87527626
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Name1,2-bis(2-methylpropyl)cyclohexane-1-sulfonic acid
SMILESCC(C)CC1CCCCC1(CC(C)C)S(=O)(=O)O
InChIInChI=1S/C14H28O3S/c1-11(2)9-13-7-5-6-8-14(13,10-12(3)4)18(15,16)17/h11-13H,5-10H2,1-4H3,(H,15,16,17)
InChIKeyQDJHZVFPZIXATE-UHFFFAOYSA-N
XLogP3.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-(2-methylpropyl)cyclopentan-1-ol
CID 118116479
1-(2-methylpropyl)cyclohexane-1,2-dicarboxamide
CID 70234749
2-cyclohexyl-1-[1-(2-methylpropyl)cyclopentyl]ethanone
CID 114967627
2-ethyl-1-hydroxycyclopentane-1-sulfonic acid
CID 103574067
1,1-dimethyl-2-(2-methylpropyl)cyclobutane
CID 123767451
1-[2,2-bis(2-prop-2-enoyloxypropyl)cyclohexyl]propan-2-yl prop-2-enoate
CID 141365621
1-methyl-3-(2-methylpropyl)cycloheptan-1-ol
CID 18356800
2-methyl-1-[1-(2-methylpropyl)cyclohexyl]propan-1-one
CID 58210371
1-tert-butylcyclohexane-1-sulfonic acid
CID 22930345
N-(2-aminocyclohexyl)-N-methyl-2-methylsulfonylacetamide
CID 102639130
2-hexyl-1-[2-hexyl-1-(2-methylpropyl)cyclohexyl]sulfinyl-1-(2-methylpropyl)cyclohexane
CID 141360510
1-(2,2-dimethylcyclohexyl)-4,4-dimethyl-2-(propan-2-ylamino)pentan-3-one
CID 163691218

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2-methylpropyl)cyclohexane-1-sulfonic acid?
The IUPAC name of 1,2-bis(2-methylpropyl)cyclohexane-1-sulfonic acid (CID 87527626) is 1,2-bis(2-methylpropyl)cyclohexane-1-sulfonic acid.
What is the SMILES notation for 1,2-bis(2-methylpropyl)cyclohexane-1-sulfonic acid?
The canonical SMILES for 1,2-bis(2-methylpropyl)cyclohexane-1-sulfonic acid is CC(C)CC1CCCCC1(CC(C)C)S(=O)(=O)O.
What is the InChIKey of 1,2-bis(2-methylpropyl)cyclohexane-1-sulfonic acid?
The InChIKey is QDJHZVFPZIXATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S/c1-11(2)9-13-7-5-6-8-14(13,10-12(3)4)18(15,16)17/h11-13H,5-10H2,1-4H3,(H,15,16,17).
What are the key properties of 1,2-bis(2-methylpropyl)cyclohexane-1-sulfonic acid?
1,2-bis(2-methylpropyl)cyclohexane-1-sulfonic acid has a molecular weight of 276.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-methylpropyl)cyclohexane-1-sulfonic acid is sourced from PubChem (CID 87527626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).