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

C9H18NNaO4S — CID 25000353

IUPACsodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)CNC1CCCCC1.[Na+]
InChIInChI=1S/C9H19NO4S.Na/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8;/h8-11H,1-7H2,(H,12,13,14);/q;+1/p-1
InChIKeyGGPORGHJKBOGDV-UHFFFAOYSA-M
MW259.30 g/mol
LogP-3.18
Rot. Bonds5

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

sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate (PubChem CID 25000353) has the molecular formula C9H18NNaO4S and a molecular weight of 259.30 g/mol. Its IUPAC name is sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate
PubChem CID25000353
Molecular FormulaC9H18NNaO4S
Molecular Weight259.30 g/mol
Exact Mass259.09
IUPAC Namesodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)CNC1CCCCC1.[Na+]
InChIInChI=1S/C9H19NO4S.Na/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8;/h8-11H,1-7H2,(H,12,13,14);/q;+1/p-1
InChIKeyGGPORGHJKBOGDV-UHFFFAOYSA-M
XLogP-3.18
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 5-3.18
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 sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate?
The IUPAC name of sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate (CID 25000353) is sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate?
The canonical SMILES for sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate is O=S(=O)([O-])CC(O)CNC1CCCCC1.[Na+].
What is the InChIKey of sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate?
The InChIKey is GGPORGHJKBOGDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19NO4S.Na/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8;/h8-11H,1-7H2,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate?
sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate has a molecular weight of 259.30 g/mol, XLogP of -3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 25000353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).