sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid

C5H11NaO5S2 — CID 173051395

IUPACsodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid
SMILESCC(S)C(=O)OCCS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C5H10O5S2.Na.H/c1-4(11)5(6)10-2-3-12(7,8)9;;/h4,11H,2-3H2,1H3,(H,7,8,9);;/q;+1;-1
InChIKeySKJWULSFVWVBIB-UHFFFAOYSA-N
MW238.26 g/mol
LogP-3.15
Rot. Bonds4

About sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid

sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid (PubChem CID 173051395) has the molecular formula C5H11NaO5S2 and a molecular weight of 238.26 g/mol. Its IUPAC name is sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid.

Molecular Properties

Compound Namesodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid
PubChem CID173051395
Molecular FormulaC5H11NaO5S2
Molecular Weight238.26 g/mol
Exact Mass237.99
IUPAC Namesodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid
SMILESCC(S)C(=O)OCCS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C5H10O5S2.Na.H/c1-4(11)5(6)10-2-3-12(7,8)9;;/h4,11H,2-3H2,1H3,(H,7,8,9);;/q;+1;-1
InChIKeySKJWULSFVWVBIB-UHFFFAOYSA-N
XLogP-3.15
TPSA80.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-3.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
CID 57246058
2-fluoroethyl 2-sulfanylpropanoate
CID 154185031
CID 172829845
CID 172829845
3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
CID 89331027
3-methoxypropyl 2-sulfanylpropanoate
CID 107018238
2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid
CID 174360579
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
2-(2-hydroxyacetyl)oxyethanesulfonic acid
CID 148547139
lithium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173036299
2-(10-methylundecanoyloxy)ethanesulfonic acid
CID 160680621
2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid
CID 4604060
magnesium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173327637

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid?
The IUPAC name of sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid (CID 173051395) is sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid.
What is the SMILES notation for sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid?
The canonical SMILES for sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid is CC(S)C(=O)OCCS(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid?
The InChIKey is SKJWULSFVWVBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5S2.Na.H/c1-4(11)5(6)10-2-3-12(7,8)9;;/h4,11H,2-3H2,1H3,(H,7,8,9);;/q;+1;-1.
What are the key properties of sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid?
sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid has a molecular weight of 238.26 g/mol, XLogP of -3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid is sourced from PubChem (CID 173051395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).