3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate

C9H18NO4S- — CID 18786723

IUPAC3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)CNC1CCCCC1
InChIInChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/p-1
InChIKeyINEWUCPYEUEQTN-UHFFFAOYSA-M
MW236.31 g/mol
LogP-0.19
Rot. Bonds5

About 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate

3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate (PubChem CID 18786723) has the molecular formula C9H18NO4S- and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate
PubChem CID18786723
Molecular FormulaC9H18NO4S-
Molecular Weight236.31 g/mol
Exact Mass236.10
IUPAC Name3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)CNC1CCCCC1
InChIInChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/p-1
InChIKeyINEWUCPYEUEQTN-UHFFFAOYSA-M
XLogP-0.19
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxypropane-1-sulfonate?
The IUPAC name of 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate (CID 18786723) is 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate is O=S(=O)([O-])CC(O)CNC1CCCCC1.
What is the InChIKey of 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate?
The InChIKey is INEWUCPYEUEQTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/p-1.
What are the key properties of 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate?
3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate has a molecular weight of 236.31 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 18786723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).