1-amino-3-(4-tert-butylcyclohexyl)butane-1-sulfonic acid

C14H29NO3S — CID 150197736

IUPAC1-amino-3-(4-tert-butylcyclohexyl)butane-1-sulfonic acid
SMILESCC(CC(N)S(=O)(=O)O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H29NO3S/c1-10(9-13(15)19(16,17)18)11-5-7-12(8-6-11)14(2,3)4/h10-13H,5-9,15H2,1-4H3,(H,16,17,18)
InChIKeyFOUJEZMPVXPVPM-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.04
Rot. Bonds4

About 1-amino-3-(4-tert-butylcyclohexyl)butane-1-sulfonic acid

1-amino-3-(4-tert-butylcyclohexyl)butane-1-sulfonic acid (PubChem CID 150197736) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-amino-3-(4-tert-butylcyclohexyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-3-(4-tert-butylcyclohexyl)butane-1-sulfonic acid
PubChem CID150197736
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Name1-amino-3-(4-tert-butylcyclohexyl)butane-1-sulfonic acid
SMILESCC(CC(N)S(=O)(=O)O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H29NO3S/c1-10(9-13(15)19(16,17)18)11-5-7-12(8-6-11)14(2,3)4/h10-13H,5-9,15H2,1-4H3,(H,16,17,18)
InChIKeyFOUJEZMPVXPVPM-UHFFFAOYSA-N
XLogP3.04
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.04
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 1-amino-3-(4-tert-butylcyclohexyl)butane-1-sulfonic acid?
The IUPAC name of 1-amino-3-(4-tert-butylcyclohexyl)butane-1-sulfonic acid (CID 150197736) is 1-amino-3-(4-tert-butylcyclohexyl)butane-1-sulfonic acid.
What is the SMILES notation for 1-amino-3-(4-tert-butylcyclohexyl)butane-1-sulfonic acid?
The canonical SMILES for 1-amino-3-(4-tert-butylcyclohexyl)butane-1-sulfonic acid is CC(CC(N)S(=O)(=O)O)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-amino-3-(4-tert-butylcyclohexyl)butane-1-sulfonic acid?
The InChIKey is FOUJEZMPVXPVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-10(9-13(15)19(16,17)18)11-5-7-12(8-6-11)14(2,3)4/h10-13H,5-9,15H2,1-4H3,(H,16,17,18).
What are the key properties of 1-amino-3-(4-tert-butylcyclohexyl)butane-1-sulfonic acid?
1-amino-3-(4-tert-butylcyclohexyl)butane-1-sulfonic acid has a molecular weight of 291.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-tert-butylcyclohexyl)butane-1-sulfonic acid is sourced from PubChem (CID 150197736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).