(4,4-dimethylcyclohexyl)methanesulfonic acid

C9H18O3S — CID 131183489

IUPAC(4,4-dimethylcyclohexyl)methanesulfonic acid
SMILESCC1(C)CCC(CS(=O)(=O)O)CC1
InChIInChI=1S/C9H18O3S/c1-9(2)5-3-8(4-6-9)7-13(10,11)12/h8H,3-7H2,1-2H3,(H,10,11,12)
InChIKeyBJLLYLLIRGXHGY-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.09
Rot. Bonds2

About (4,4-dimethylcyclohexyl)methanesulfonic acid

(4,4-dimethylcyclohexyl)methanesulfonic acid (PubChem CID 131183489) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl)methanesulfonic acid.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl)methanesulfonic acid
PubChem CID131183489
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name(4,4-dimethylcyclohexyl)methanesulfonic acid
SMILESCC1(C)CCC(CS(=O)(=O)O)CC1
InChIInChI=1S/C9H18O3S/c1-9(2)5-3-8(4-6-9)7-13(10,11)12/h8H,3-7H2,1-2H3,(H,10,11,12)
InChIKeyBJLLYLLIRGXHGY-UHFFFAOYSA-N
XLogP2.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl)methanesulfonic acid?
The IUPAC name of (4,4-dimethylcyclohexyl)methanesulfonic acid (CID 131183489) is (4,4-dimethylcyclohexyl)methanesulfonic acid.
What is the SMILES notation for (4,4-dimethylcyclohexyl)methanesulfonic acid?
The canonical SMILES for (4,4-dimethylcyclohexyl)methanesulfonic acid is CC1(C)CCC(CS(=O)(=O)O)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl)methanesulfonic acid?
The InChIKey is BJLLYLLIRGXHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-9(2)5-3-8(4-6-9)7-13(10,11)12/h8H,3-7H2,1-2H3,(H,10,11,12).
What are the key properties of (4,4-dimethylcyclohexyl)methanesulfonic acid?
(4,4-dimethylcyclohexyl)methanesulfonic acid has a molecular weight of 206.31 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl)methanesulfonic acid is sourced from PubChem (CID 131183489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).