3-(cyclohexylazaniumyl)propane-1-sulfonate

C9H19NO3S — CID 12546061

IUPAC3-(cyclohexylazaniumyl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[NH2+]C1CCCCC1
InChIInChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)
InChIKeyPJWWRFATQTVXHA-UHFFFAOYSA-N
MW221.32 g/mol
LogP-0.18
Rot. Bonds5

About 3-(cyclohexylazaniumyl)propane-1-sulfonate

3-(cyclohexylazaniumyl)propane-1-sulfonate (PubChem CID 12546061) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-(cyclohexylazaniumyl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(cyclohexylazaniumyl)propane-1-sulfonate
PubChem CID12546061
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name3-(cyclohexylazaniumyl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[NH2+]C1CCCCC1
InChIInChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)
InChIKeyPJWWRFATQTVXHA-UHFFFAOYSA-N
XLogP-0.18
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
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'}

Analyze 3-(cyclohexylazaniumyl)propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Cyclohexylamino)-1-propanesulfonic acid
CID 70815
2-(Cyclohexylamino)ethanesulfonic acid
CID 66898
2-(Cyclohexylazaniumyl)ethanesulfonate
CID 3852474
N-cyclohexyl-2-(octylamino)ethanesulfonamide
CID 45480036
Piperidin-2-ylmethanesulfonamide
CID 61545411
2-(cyclohexylamino)-N-octylethanesulfonamide
CID 45480035
N-cyclohexyltetrahydrothiophen-3-amine 1,1-dioxide
CID 3152340
Cyclohexyl-[2-(trihydroxy-lambda4-sulfanyl)ethyl]azanium
CID 78225627
4-(Cyclohexylamino)butane-1-sulfonic acid
CID 11207078
N-cyclohexyl-2-(cyclopropylamino)ethanesulfonamide
CID 45480038
Ethanesulfonic acid, 2-(cyclohexylamino)-, sodium salt (1:1)
CID 23666805
Ethanethiol, 2-(cyclohexylamino)-, hydrogen sulfate (ester)
CID 210269

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylazaniumyl)propane-1-sulfonate?
The IUPAC name of 3-(cyclohexylazaniumyl)propane-1-sulfonate (CID 12546061) is 3-(cyclohexylazaniumyl)propane-1-sulfonate.
What is the SMILES notation for 3-(cyclohexylazaniumyl)propane-1-sulfonate?
The canonical SMILES for 3-(cyclohexylazaniumyl)propane-1-sulfonate is O=S(=O)([O-])CCC[NH2+]C1CCCCC1.
What is the InChIKey of 3-(cyclohexylazaniumyl)propane-1-sulfonate?
The InChIKey is PJWWRFATQTVXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13).
What are the key properties of 3-(cyclohexylazaniumyl)propane-1-sulfonate?
3-(cyclohexylazaniumyl)propane-1-sulfonate has a molecular weight of 221.32 g/mol, XLogP of -0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylazaniumyl)propane-1-sulfonate is sourced from PubChem (CID 12546061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).