(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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Related Compounds

(2-methylcyclopentyl)methanesulfonic acid
CID 19042340
ethane;1-ethyl-2-methylcyclopropane;propane
CID 142903717
1,2,4-trimethyl-5-propylcyclohexane
CID 20777497
ethane;1,2,4-trimethyl-5-propylcyclohexane
CID 156835083
2-methylcyclopropane-1-sulfonic acid
CID 174740813
1-ethyl-2-methylcyclopropane;2-methylpropane
CID 155747981
7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid
CID 156806173
[(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid
CID 10068941
(2-fluorocyclohexyl)methanesulfonic acid
CID 87155584
N-[(2-methylcyclopropyl)methyl]methanesulfonamide
CID 115581733
4-[(1R,2S)-2-methylcyclopropyl]butan-2-one
CID 45085231
[(1S,2S)-2-methylcyclopropyl]methanol
CID 7869082

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).