3-aminopropyl 2-methylcyclohexane-1-sulfonate

C10H21NO3S — CID 174503229

IUPAC3-aminopropyl 2-methylcyclohexane-1-sulfonate
SMILESCC1CCCCC1S(=O)(=O)OCCCN
InChIInChI=1S/C10H21NO3S/c1-9-5-2-3-6-10(9)15(12,13)14-8-4-7-11/h9-10H,2-8,11H2,1H3
InChIKeyRJRAASIEISJMTM-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.26
Rot. Bonds5

About 3-aminopropyl 2-methylcyclohexane-1-sulfonate

3-aminopropyl 2-methylcyclohexane-1-sulfonate (PubChem CID 174503229) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-aminopropyl 2-methylcyclohexane-1-sulfonate.

Molecular Properties

Compound Name3-aminopropyl 2-methylcyclohexane-1-sulfonate
PubChem CID174503229
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name3-aminopropyl 2-methylcyclohexane-1-sulfonate
SMILESCC1CCCCC1S(=O)(=O)OCCCN
InChIInChI=1S/C10H21NO3S/c1-9-5-2-3-6-10(9)15(12,13)14-8-4-7-11/h9-10H,2-8,11H2,1H3
InChIKeyRJRAASIEISJMTM-UHFFFAOYSA-N
XLogP1.26
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl 2-methylcyclohexane-1-sulfonate?
The IUPAC name of 3-aminopropyl 2-methylcyclohexane-1-sulfonate (CID 174503229) is 3-aminopropyl 2-methylcyclohexane-1-sulfonate.
What is the SMILES notation for 3-aminopropyl 2-methylcyclohexane-1-sulfonate?
The canonical SMILES for 3-aminopropyl 2-methylcyclohexane-1-sulfonate is CC1CCCCC1S(=O)(=O)OCCCN.
What is the InChIKey of 3-aminopropyl 2-methylcyclohexane-1-sulfonate?
The InChIKey is RJRAASIEISJMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-9-5-2-3-6-10(9)15(12,13)14-8-4-7-11/h9-10H,2-8,11H2,1H3.
What are the key properties of 3-aminopropyl 2-methylcyclohexane-1-sulfonate?
3-aminopropyl 2-methylcyclohexane-1-sulfonate has a molecular weight of 235.35 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl 2-methylcyclohexane-1-sulfonate is sourced from PubChem (CID 174503229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).