trisodium;(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate

C6H5Na3O7S — CID 24860311

IUPACtrisodium;(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate
SMILESO=C([O-])CS[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7S.3Na/c7-2(8)1-14-4(6(12)13)3(9)5(10)11;;;/h3-4,9H,1H2,(H,7,8)(H,10,11)(H,12,13);;;/q;3*+1/p-3/t3-,4+;;;/m1.../s1
InChIKeyLIASRQURHQNPID-MGFVMINGSA-K
MW290.14 g/mol
LogP-14.29
Rot. Bonds6

About trisodium;(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate

trisodium;(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate (PubChem CID 24860311) has the molecular formula C6H5Na3O7S and a molecular weight of 290.14 g/mol. Its IUPAC name is trisodium;(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate.

Molecular Properties

Compound Nametrisodium;(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate
PubChem CID24860311
Molecular FormulaC6H5Na3O7S
Molecular Weight290.14 g/mol
Exact Mass289.94
IUPAC Nametrisodium;(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate
SMILESO=C([O-])CS[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7S.3Na/c7-2(8)1-14-4(6(12)13)3(9)5(10)11;;;/h3-4,9H,1H2,(H,7,8)(H,10,11)(H,12,13);;;/q;3*+1/p-3/t3-,4+;;;/m1.../s1
InChIKeyLIASRQURHQNPID-MGFVMINGSA-K
XLogP-14.29
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 5-14.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trisodium;(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate?
The IUPAC name of trisodium;(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate (CID 24860311) is trisodium;(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate.
What is the SMILES notation for trisodium;(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate?
The canonical SMILES for trisodium;(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate is O=C([O-])CS[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate?
The InChIKey is LIASRQURHQNPID-MGFVMINGSA-K. The full InChI is InChI=1S/C6H8O7S.3Na/c7-2(8)1-14-4(6(12)13)3(9)5(10)11;;;/h3-4,9H,1H2,(H,7,8)(H,10,11)(H,12,13);;;/q;3*+1/p-3/t3-,4+;;;/m1.../s1.
What are the key properties of trisodium;(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate?
trisodium;(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate has a molecular weight of 290.14 g/mol, XLogP of -14.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(2S,3S)-2-(carboxylatomethylsulfanyl)-3-hydroxybutanedioate is sourced from PubChem (CID 24860311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).