3-[cyclohexyl(methyl)amino]propane-1-sulfonate

C10H20NO3S- — CID 153294171

IUPAC3-[cyclohexyl(methyl)amino]propane-1-sulfonate
SMILESCN(CCCS(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C10H21NO3S/c1-11(8-5-9-15(12,13)14)10-6-3-2-4-7-10/h10H,2-9H2,1H3,(H,12,13,14)/p-1
InChIKeyHFHVRPDVVODHKN-UHFFFAOYSA-M
MW234.34 g/mol
LogP1.19
Rot. Bonds5

About 3-[cyclohexyl(methyl)amino]propane-1-sulfonate

3-[cyclohexyl(methyl)amino]propane-1-sulfonate (PubChem CID 153294171) has the molecular formula C10H20NO3S- and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-[cyclohexyl(methyl)amino]propane-1-sulfonate.

Molecular Properties

Compound Name3-[cyclohexyl(methyl)amino]propane-1-sulfonate
PubChem CID153294171
Molecular FormulaC10H20NO3S-
Molecular Weight234.34 g/mol
Exact Mass234.12
IUPAC Name3-[cyclohexyl(methyl)amino]propane-1-sulfonate
SMILESCN(CCCS(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C10H21NO3S/c1-11(8-5-9-15(12,13)14)10-6-3-2-4-7-10/h10H,2-9H2,1H3,(H,12,13,14)/p-1
InChIKeyHFHVRPDVVODHKN-UHFFFAOYSA-M
XLogP1.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[cyclohexyl(methyl)amino]propane-1-sulfonate?
The IUPAC name of 3-[cyclohexyl(methyl)amino]propane-1-sulfonate (CID 153294171) is 3-[cyclohexyl(methyl)amino]propane-1-sulfonate.
What is the SMILES notation for 3-[cyclohexyl(methyl)amino]propane-1-sulfonate?
The canonical SMILES for 3-[cyclohexyl(methyl)amino]propane-1-sulfonate is CN(CCCS(=O)(=O)[O-])C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl(methyl)amino]propane-1-sulfonate?
The InChIKey is HFHVRPDVVODHKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21NO3S/c1-11(8-5-9-15(12,13)14)10-6-3-2-4-7-10/h10H,2-9H2,1H3,(H,12,13,14)/p-1.
What are the key properties of 3-[cyclohexyl(methyl)amino]propane-1-sulfonate?
3-[cyclohexyl(methyl)amino]propane-1-sulfonate has a molecular weight of 234.34 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(methyl)amino]propane-1-sulfonate is sourced from PubChem (CID 153294171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).