(2R)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate

C9H19NO4S — CID 7004983

IUPAC(2R)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])C[C@H](O)C[NH2+]C1CCCCC1
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)/t9-/m1/s1
InChIKeyINEWUCPYEUEQTN-SECBINFHSA-N
MW237.32 g/mol
LogP-1.21
Rot. Bonds5

About (2R)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate

(2R)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate (PubChem CID 7004983) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is (2R)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name(2R)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate
PubChem CID7004983
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name(2R)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])C[C@H](O)C[NH2+]C1CCCCC1
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)/t9-/m1/s1
InChIKeyINEWUCPYEUEQTN-SECBINFHSA-N
XLogP-1.21
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 5-1.21
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 (2R)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate?
The IUPAC name of (2R)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate (CID 7004983) is (2R)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for (2R)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate?
The canonical SMILES for (2R)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate is O=S(=O)([O-])C[C@H](O)C[NH2+]C1CCCCC1.
What is the InChIKey of (2R)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate?
The InChIKey is INEWUCPYEUEQTN-SECBINFHSA-N. 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)/t9-/m1/s1.
What are the key properties of (2R)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate?
(2R)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate has a molecular weight of 237.32 g/mol, XLogP of -1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 7004983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).