disodium;(1-carboxy-1-hydroxyethyl)-oxosulfanium;hydride

C3H7Na2O4S+ — CID 175039927

IUPACdisodium;(1-carboxy-1-hydroxyethyl)-oxosulfanium;hydride
SMILESCC(O)([S+]=O)C(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C3H4O4S.2Na.2H/c1-3(6,8-7)2(4)5;;;;/h6H,1H3;;;;/q;2*+1;2*-1/p+1
InChIKeySTECPQIKYMJQPC-UHFFFAOYSA-O
MW185.13 g/mol
LogP-6.56
Rot. Bonds2

About disodium;(1-carboxy-1-hydroxyethyl)-oxosulfanium;hydride

disodium;(1-carboxy-1-hydroxyethyl)-oxosulfanium;hydride (PubChem CID 175039927) has the molecular formula C3H7Na2O4S+ and a molecular weight of 185.13 g/mol. Its IUPAC name is disodium;(1-carboxy-1-hydroxyethyl)-oxosulfanium;hydride.

Molecular Properties

Compound Namedisodium;(1-carboxy-1-hydroxyethyl)-oxosulfanium;hydride
PubChem CID175039927
Molecular FormulaC3H7Na2O4S+
Molecular Weight185.13 g/mol
Exact Mass184.99
IUPAC Namedisodium;(1-carboxy-1-hydroxyethyl)-oxosulfanium;hydride
SMILESCC(O)([S+]=O)C(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C3H4O4S.2Na.2H/c1-3(6,8-7)2(4)5;;;;/h6H,1H3;;;;/q;2*+1;2*-1/p+1
InChIKeySTECPQIKYMJQPC-UHFFFAOYSA-O
XLogP-6.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.13
LogP ≤ 5-6.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2-hydroxypropanoic acid
CID 88707429
sodium;ethane-1,1,1-tricarboxylic acid;hydride
CID 174341245
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
sodium;2,2-dihydroxypropanedioic acid;hydride
CID 3084548
2-bromo-2-methylpropanoic acid
CID 159388254
magnesium;2,2-dimethylpropanoic acid;hydride
CID 173170298
2,2-dimethylpropanoic acid
CID 87781698
carbonic acid;2-methylpropan-2-ol
CID 87955021
sodium;hydride;3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoic acid
CID 173413742
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
2-chloro-2-hydroxypropanoic acid;silver
CID 175606695

Frequently Asked Questions

What is the IUPAC name of disodium;(1-carboxy-1-hydroxyethyl)-oxosulfanium;hydride?
The IUPAC name of disodium;(1-carboxy-1-hydroxyethyl)-oxosulfanium;hydride (CID 175039927) is disodium;(1-carboxy-1-hydroxyethyl)-oxosulfanium;hydride.
What is the SMILES notation for disodium;(1-carboxy-1-hydroxyethyl)-oxosulfanium;hydride?
The canonical SMILES for disodium;(1-carboxy-1-hydroxyethyl)-oxosulfanium;hydride is CC(O)([S+]=O)C(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;(1-carboxy-1-hydroxyethyl)-oxosulfanium;hydride?
The InChIKey is STECPQIKYMJQPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H4O4S.2Na.2H/c1-3(6,8-7)2(4)5;;;;/h6H,1H3;;;;/q;2*+1;2*-1/p+1.
What are the key properties of disodium;(1-carboxy-1-hydroxyethyl)-oxosulfanium;hydride?
disodium;(1-carboxy-1-hydroxyethyl)-oxosulfanium;hydride has a molecular weight of 185.13 g/mol, XLogP of -6.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(1-carboxy-1-hydroxyethyl)-oxosulfanium;hydride is sourced from PubChem (CID 175039927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).