3-amino-3-(4-methylcyclohexyl)propane-1-sulfonic acid

C10H21NO3S — CID 90801216

IUPAC3-amino-3-(4-methylcyclohexyl)propane-1-sulfonic acid
SMILESCC1CCC(C(N)CCS(=O)(=O)O)CC1
InChIInChI=1S/C10H21NO3S/c1-8-2-4-9(5-3-8)10(11)6-7-15(12,13)14/h8-10H,2-7,11H2,1H3,(H,12,13,14)
InChIKeyOGKJBVBQGUPJPE-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.42
Rot. Bonds4

About 3-amino-3-(4-methylcyclohexyl)propane-1-sulfonic acid

3-amino-3-(4-methylcyclohexyl)propane-1-sulfonic acid (PubChem CID 90801216) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-amino-3-(4-methylcyclohexyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-3-(4-methylcyclohexyl)propane-1-sulfonic acid
PubChem CID90801216
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name3-amino-3-(4-methylcyclohexyl)propane-1-sulfonic acid
SMILESCC1CCC(C(N)CCS(=O)(=O)O)CC1
InChIInChI=1S/C10H21NO3S/c1-8-2-4-9(5-3-8)10(11)6-7-15(12,13)14/h8-10H,2-7,11H2,1H3,(H,12,13,14)
InChIKeyOGKJBVBQGUPJPE-UHFFFAOYSA-N
XLogP1.42
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-amino-3-(4-methylcyclohexyl)propane-1-sulfonic acid?
The IUPAC name of 3-amino-3-(4-methylcyclohexyl)propane-1-sulfonic acid (CID 90801216) is 3-amino-3-(4-methylcyclohexyl)propane-1-sulfonic acid.
What is the SMILES notation for 3-amino-3-(4-methylcyclohexyl)propane-1-sulfonic acid?
The canonical SMILES for 3-amino-3-(4-methylcyclohexyl)propane-1-sulfonic acid is CC1CCC(C(N)CCS(=O)(=O)O)CC1.
What is the InChIKey of 3-amino-3-(4-methylcyclohexyl)propane-1-sulfonic acid?
The InChIKey is OGKJBVBQGUPJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-8-2-4-9(5-3-8)10(11)6-7-15(12,13)14/h8-10H,2-7,11H2,1H3,(H,12,13,14).
What are the key properties of 3-amino-3-(4-methylcyclohexyl)propane-1-sulfonic acid?
3-amino-3-(4-methylcyclohexyl)propane-1-sulfonic acid has a molecular weight of 235.35 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-methylcyclohexyl)propane-1-sulfonic acid is sourced from PubChem (CID 90801216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).