4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid

C13H26O3S — CID 58052678

IUPAC4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid
SMILESCC1CC(CCCCS(=O)(=O)O)CC(C)(C)C1
InChIInChI=1S/C13H26O3S/c1-11-8-12(10-13(2,3)9-11)6-4-5-7-17(14,15)16/h11-12H,4-10H2,1-3H3,(H,14,15,16)
InChIKeyBONMSZGLBGVQIP-UHFFFAOYSA-N
MW262.41 g/mol
LogP3.51
Rot. Bonds5

About 4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid

4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid (PubChem CID 58052678) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is 4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid
PubChem CID58052678
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid
SMILESCC1CC(CCCCS(=O)(=O)O)CC(C)(C)C1
InChIInChI=1S/C13H26O3S/c1-11-8-12(10-13(2,3)9-11)6-4-5-7-17(14,15)16/h11-12H,4-10H2,1-3H3,(H,14,15,16)
InChIKeyBONMSZGLBGVQIP-UHFFFAOYSA-N
XLogP3.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid
CID 146217764
4-(4-methylcyclohexyl)butane-1-sulfonic acid
CID 58052902
2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid
CID 40579133
4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid
CID 159281665
[(1S,5R)-3,3,5-trimethylcyclohexyl]methanamine
CID 93286265
10-cyclohexyldecane-1-sulfonic acid
CID 150281509
N-(2-sulfamoylethyl)-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide
CID 95180129
3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid
CID 175295459
4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid
CID 87059945
2-[methyl-[2-(3,3,5-trimethylcyclohexyl)acetyl]amino]acetic acid
CID 119171819
hydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid
CID 140563285
4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid
CID 58053016

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid?
The IUPAC name of 4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid (CID 58052678) is 4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid?
The canonical SMILES for 4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid is CC1CC(CCCCS(=O)(=O)O)CC(C)(C)C1.
What is the InChIKey of 4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid?
The InChIKey is BONMSZGLBGVQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-11-8-12(10-13(2,3)9-11)6-4-5-7-17(14,15)16/h11-12H,4-10H2,1-3H3,(H,14,15,16).
What are the key properties of 4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid?
4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid has a molecular weight of 262.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid is sourced from PubChem (CID 58052678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).