4-[(4-methylcyclohexyl)amino]butane-1-sulfonic acid

C11H23NO3S — CID 121482037

IUPAC4-[(4-methylcyclohexyl)amino]butane-1-sulfonic acid
SMILESCC1CCC(NCCCCS(=O)(=O)O)CC1
InChIInChI=1S/C11H23NO3S/c1-10-4-6-11(7-5-10)12-8-2-3-9-16(13,14)15/h10-12H,2-9H2,1H3,(H,13,14,15)
InChIKeyPQMQCEZAGHWHNV-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.82
Rot. Bonds6

About 4-[(4-methylcyclohexyl)amino]butane-1-sulfonic acid

4-[(4-methylcyclohexyl)amino]butane-1-sulfonic acid (PubChem CID 121482037) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 4-[(4-methylcyclohexyl)amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(4-methylcyclohexyl)amino]butane-1-sulfonic acid
PubChem CID121482037
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name4-[(4-methylcyclohexyl)amino]butane-1-sulfonic acid
SMILESCC1CCC(NCCCCS(=O)(=O)O)CC1
InChIInChI=1S/C11H23NO3S/c1-10-4-6-11(7-5-10)12-8-2-3-9-16(13,14)15/h10-12H,2-9H2,1H3,(H,13,14,15)
InChIKeyPQMQCEZAGHWHNV-UHFFFAOYSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylcyclohexyl)amino]butane-1-sulfonic acid?
The IUPAC name of 4-[(4-methylcyclohexyl)amino]butane-1-sulfonic acid (CID 121482037) is 4-[(4-methylcyclohexyl)amino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[(4-methylcyclohexyl)amino]butane-1-sulfonic acid?
The canonical SMILES for 4-[(4-methylcyclohexyl)amino]butane-1-sulfonic acid is CC1CCC(NCCCCS(=O)(=O)O)CC1.
What is the InChIKey of 4-[(4-methylcyclohexyl)amino]butane-1-sulfonic acid?
The InChIKey is PQMQCEZAGHWHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-10-4-6-11(7-5-10)12-8-2-3-9-16(13,14)15/h10-12H,2-9H2,1H3,(H,13,14,15).
What are the key properties of 4-[(4-methylcyclohexyl)amino]butane-1-sulfonic acid?
4-[(4-methylcyclohexyl)amino]butane-1-sulfonic acid has a molecular weight of 249.38 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylcyclohexyl)amino]butane-1-sulfonic acid is sourced from PubChem (CID 121482037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).