3-(cyclohexylamino)-2-cyclohexyloxypropane-1-sulfonic acid

C15H29NO4S — CID 129037310

IUPAC3-(cyclohexylamino)-2-cyclohexyloxypropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(CNC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C15H29NO4S/c17-21(18,19)12-15(20-14-9-5-2-6-10-14)11-16-13-7-3-1-4-8-13/h13-16H,1-12H2,(H,17,18,19)
InChIKeyAIMQVDWWDVXQCO-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.51
Rot. Bonds7

About 3-(cyclohexylamino)-2-cyclohexyloxypropane-1-sulfonic acid

3-(cyclohexylamino)-2-cyclohexyloxypropane-1-sulfonic acid (PubChem CID 129037310) has the molecular formula C15H29NO4S and a molecular weight of 319.47 g/mol. Its IUPAC name is 3-(cyclohexylamino)-2-cyclohexyloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(cyclohexylamino)-2-cyclohexyloxypropane-1-sulfonic acid
PubChem CID129037310
Molecular FormulaC15H29NO4S
Molecular Weight319.47 g/mol
Exact Mass319.18
IUPAC Name3-(cyclohexylamino)-2-cyclohexyloxypropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(CNC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C15H29NO4S/c17-21(18,19)12-15(20-14-9-5-2-6-10-14)11-16-13-7-3-1-4-8-13/h13-16H,1-12H2,(H,17,18,19)
InChIKeyAIMQVDWWDVXQCO-UHFFFAOYSA-N
XLogP2.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
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-(cyclohexylamino)-2-cyclohexyloxypropane-1-sulfonic acid?
The IUPAC name of 3-(cyclohexylamino)-2-cyclohexyloxypropane-1-sulfonic acid (CID 129037310) is 3-(cyclohexylamino)-2-cyclohexyloxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(cyclohexylamino)-2-cyclohexyloxypropane-1-sulfonic acid?
The canonical SMILES for 3-(cyclohexylamino)-2-cyclohexyloxypropane-1-sulfonic acid is O=S(=O)(O)CC(CNC1CCCCC1)OC1CCCCC1.
What is the InChIKey of 3-(cyclohexylamino)-2-cyclohexyloxypropane-1-sulfonic acid?
The InChIKey is AIMQVDWWDVXQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4S/c17-21(18,19)12-15(20-14-9-5-2-6-10-14)11-16-13-7-3-1-4-8-13/h13-16H,1-12H2,(H,17,18,19).
What are the key properties of 3-(cyclohexylamino)-2-cyclohexyloxypropane-1-sulfonic acid?
3-(cyclohexylamino)-2-cyclohexyloxypropane-1-sulfonic acid has a molecular weight of 319.47 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-2-cyclohexyloxypropane-1-sulfonic acid is sourced from PubChem (CID 129037310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).