3-(cyclohexylamino)propane-1-sulfonate

C9H18NO3S- — CID 18785374

IUPAC3-(cyclohexylamino)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCNC1CCCCC1
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)/p-1
InChIKeyPJWWRFATQTVXHA-UHFFFAOYSA-M
MW220.31 g/mol
LogP0.84
Rot. Bonds5

About 3-(cyclohexylamino)propane-1-sulfonate

3-(cyclohexylamino)propane-1-sulfonate (PubChem CID 18785374) has the molecular formula C9H18NO3S- and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-(cyclohexylamino)propane-1-sulfonate.

Molecular Properties

Compound Name3-(cyclohexylamino)propane-1-sulfonate
PubChem CID18785374
Molecular FormulaC9H18NO3S-
Molecular Weight220.31 g/mol
Exact Mass220.10
IUPAC Name3-(cyclohexylamino)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCNC1CCCCC1
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)/p-1
InChIKeyPJWWRFATQTVXHA-UHFFFAOYSA-M
XLogP0.84
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 50.84
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)propane-1-sulfonate?
The IUPAC name of 3-(cyclohexylamino)propane-1-sulfonate (CID 18785374) is 3-(cyclohexylamino)propane-1-sulfonate.
What is the SMILES notation for 3-(cyclohexylamino)propane-1-sulfonate?
The canonical SMILES for 3-(cyclohexylamino)propane-1-sulfonate is O=S(=O)([O-])CCCNC1CCCCC1.
What is the InChIKey of 3-(cyclohexylamino)propane-1-sulfonate?
The InChIKey is PJWWRFATQTVXHA-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(cyclohexylamino)propane-1-sulfonate?
3-(cyclohexylamino)propane-1-sulfonate has a molecular weight of 220.31 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)propane-1-sulfonate is sourced from PubChem (CID 18785374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).