sodium;hydride;2-(1-hydroxypropylsulfonyloxy)propanoic acid

C6H13NaO6S — CID 175449602

IUPACsodium;hydride;2-(1-hydroxypropylsulfonyloxy)propanoic acid
SMILESCCC(O)S(=O)(=O)OC(C)C(=O)O.[H-].[Na+]
InChIInChI=1S/C6H12O6S.Na.H/c1-3-5(7)13(10,11)12-4(2)6(8)9;;/h4-5,7H,3H2,1-2H3,(H,8,9);;/q;+1;-1
InChIKeyFFEVRGJBBNCSHN-UHFFFAOYSA-N
MW236.22 g/mol
LogP-3.35
Rot. Bonds5

About sodium;hydride;2-(1-hydroxypropylsulfonyloxy)propanoic acid

sodium;hydride;2-(1-hydroxypropylsulfonyloxy)propanoic acid (PubChem CID 175449602) has the molecular formula C6H13NaO6S and a molecular weight of 236.22 g/mol. Its IUPAC name is sodium;hydride;2-(1-hydroxypropylsulfonyloxy)propanoic acid.

Molecular Properties

Compound Namesodium;hydride;2-(1-hydroxypropylsulfonyloxy)propanoic acid
PubChem CID175449602
Molecular FormulaC6H13NaO6S
Molecular Weight236.22 g/mol
Exact Mass236.03
IUPAC Namesodium;hydride;2-(1-hydroxypropylsulfonyloxy)propanoic acid
SMILESCCC(O)S(=O)(=O)OC(C)C(=O)O.[H-].[Na+]
InChIInChI=1S/C6H12O6S.Na.H/c1-3-5(7)13(10,11)12-4(2)6(8)9;;/h4-5,7H,3H2,1-2H3,(H,8,9);;/q;+1;-1
InChIKeyFFEVRGJBBNCSHN-UHFFFAOYSA-N
XLogP-3.35
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-3.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2S)-2-methylbutoxy]propanoic acid
CID 150908774
2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid
CID 87479326
sodium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid
CID 174952019
2-(2-methylbutylsulfonyl)propanoic acid
CID 62105863
sodium 1-hydroxypropane-1-sulfonate
CID 23690802
sodium;hydride;1-hydroxyethyl methanesulfonate
CID 175023295
lithium;(2S,3S)-2-amino-3-methylpentanoic acid;hydride
CID 173147542
dilithium;hydride;2-hydroxypropanoic acid
CID 174731520
tridecasodium;hydride;pentakis(2-hydroxypropanoic acid)
CID 173456242
potassium;sodium;2-ethylpropanedioic acid;hydride
CID 174967911
barium(2+);hydride;2-(2-methylpentyl)propanedioic acid
CID 174968550
(2S)-2-(2-ethylbutoxy)propanoic acid
CID 104876124

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-(1-hydroxypropylsulfonyloxy)propanoic acid?
The IUPAC name of sodium;hydride;2-(1-hydroxypropylsulfonyloxy)propanoic acid (CID 175449602) is sodium;hydride;2-(1-hydroxypropylsulfonyloxy)propanoic acid.
What is the SMILES notation for sodium;hydride;2-(1-hydroxypropylsulfonyloxy)propanoic acid?
The canonical SMILES for sodium;hydride;2-(1-hydroxypropylsulfonyloxy)propanoic acid is CCC(O)S(=O)(=O)OC(C)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-(1-hydroxypropylsulfonyloxy)propanoic acid?
The InChIKey is FFEVRGJBBNCSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6S.Na.H/c1-3-5(7)13(10,11)12-4(2)6(8)9;;/h4-5,7H,3H2,1-2H3,(H,8,9);;/q;+1;-1.
What are the key properties of sodium;hydride;2-(1-hydroxypropylsulfonyloxy)propanoic acid?
sodium;hydride;2-(1-hydroxypropylsulfonyloxy)propanoic acid has a molecular weight of 236.22 g/mol, XLogP of -3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-(1-hydroxypropylsulfonyloxy)propanoic acid is sourced from PubChem (CID 175449602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).