(2R)-2-azaniumyl-3-hydroxy-3-oxopropane-1-sulfonate;hydrate

C3H9NO6S — CID 139064000

IUPAC(2R)-2-azaniumyl-3-hydroxy-3-oxopropane-1-sulfonate;hydrate
SMILESO.[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)O
InChIInChI=1S/C3H7NO5S.H2O/c4-2(3(5)6)1-10(7,8)9;/h2H,1,4H2,(H,5,6)(H,7,8,9);1H2/t2-;/m0./s1
InChIKeyPCPIXZZGBZWHJO-DKWTVANSSA-N
MW187.17 g/mol
LogP-3.60
Rot. Bonds3

About (2R)-2-azaniumyl-3-hydroxy-3-oxopropane-1-sulfonate;hydrate

(2R)-2-azaniumyl-3-hydroxy-3-oxopropane-1-sulfonate;hydrate (PubChem CID 139064000) has the molecular formula C3H9NO6S and a molecular weight of 187.17 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-hydroxy-3-oxopropane-1-sulfonate;hydrate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-hydroxy-3-oxopropane-1-sulfonate;hydrate
PubChem CID139064000
Molecular FormulaC3H9NO6S
Molecular Weight187.17 g/mol
Exact Mass187.02
IUPAC Name(2R)-2-azaniumyl-3-hydroxy-3-oxopropane-1-sulfonate;hydrate
SMILESO.[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)O
InChIInChI=1S/C3H7NO5S.H2O/c4-2(3(5)6)1-10(7,8)9;/h2H,1,4H2,(H,5,6)(H,7,8,9);1H2/t2-;/m0./s1
InChIKeyPCPIXZZGBZWHJO-DKWTVANSSA-N
XLogP-3.60
TPSA153.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 5-3.60
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)-2-azaniumyl-3-hydroxy-3-oxopropane-1-sulfonate;hydrate?
The IUPAC name of (2R)-2-azaniumyl-3-hydroxy-3-oxopropane-1-sulfonate;hydrate (CID 139064000) is (2R)-2-azaniumyl-3-hydroxy-3-oxopropane-1-sulfonate;hydrate.
What is the SMILES notation for (2R)-2-azaniumyl-3-hydroxy-3-oxopropane-1-sulfonate;hydrate?
The canonical SMILES for (2R)-2-azaniumyl-3-hydroxy-3-oxopropane-1-sulfonate;hydrate is O.[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)O.
What is the InChIKey of (2R)-2-azaniumyl-3-hydroxy-3-oxopropane-1-sulfonate;hydrate?
The InChIKey is PCPIXZZGBZWHJO-DKWTVANSSA-N. The full InChI is InChI=1S/C3H7NO5S.H2O/c4-2(3(5)6)1-10(7,8)9;/h2H,1,4H2,(H,5,6)(H,7,8,9);1H2/t2-;/m0./s1.
What are the key properties of (2R)-2-azaniumyl-3-hydroxy-3-oxopropane-1-sulfonate;hydrate?
(2R)-2-azaniumyl-3-hydroxy-3-oxopropane-1-sulfonate;hydrate has a molecular weight of 187.17 g/mol, XLogP of -3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-hydroxy-3-oxopropane-1-sulfonate;hydrate is sourced from PubChem (CID 139064000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).