(2,4,5-trimethylcyclohexyl)methanesulfonic acid

C10H20O3S — CID 135296236

IUPAC(2,4,5-trimethylcyclohexyl)methanesulfonic acid
SMILESCC1CC(C)C(CS(=O)(=O)O)CC1C
InChIInChI=1S/C10H20O3S/c1-7-4-9(3)10(5-8(7)2)6-14(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyUORAOINCYOOLSF-UHFFFAOYSA-N
MW220.33 g/mol
LogP2.19
Rot. Bonds2

About (2,4,5-trimethylcyclohexyl)methanesulfonic acid

(2,4,5-trimethylcyclohexyl)methanesulfonic acid (PubChem CID 135296236) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is (2,4,5-trimethylcyclohexyl)methanesulfonic acid.

Molecular Properties

Compound Name(2,4,5-trimethylcyclohexyl)methanesulfonic acid
PubChem CID135296236
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name(2,4,5-trimethylcyclohexyl)methanesulfonic acid
SMILESCC1CC(C)C(CS(=O)(=O)O)CC1C
InChIInChI=1S/C10H20O3S/c1-7-4-9(3)10(5-8(7)2)6-14(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyUORAOINCYOOLSF-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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 (2,4,5-trimethylcyclohexyl)methanesulfonic acid?
The IUPAC name of (2,4,5-trimethylcyclohexyl)methanesulfonic acid (CID 135296236) is (2,4,5-trimethylcyclohexyl)methanesulfonic acid.
What is the SMILES notation for (2,4,5-trimethylcyclohexyl)methanesulfonic acid?
The canonical SMILES for (2,4,5-trimethylcyclohexyl)methanesulfonic acid is CC1CC(C)C(CS(=O)(=O)O)CC1C.
What is the InChIKey of (2,4,5-trimethylcyclohexyl)methanesulfonic acid?
The InChIKey is UORAOINCYOOLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-7-4-9(3)10(5-8(7)2)6-14(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13).
What are the key properties of (2,4,5-trimethylcyclohexyl)methanesulfonic acid?
(2,4,5-trimethylcyclohexyl)methanesulfonic acid has a molecular weight of 220.33 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trimethylcyclohexyl)methanesulfonic acid is sourced from PubChem (CID 135296236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).