disodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate

C8H17Na2O8S4+ — CID 157191925

IUPACdisodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate
SMILESO=S([O-])C[C@@H](O)[C@H](O)CSSC[C@@H](O)[C@H](O)CS(=O)O.[Na+].[Na+]
InChIInChI=1S/C8H18O8S4.2Na/c9-5(7(11)3-19(13)14)1-17-18-2-6(10)8(12)4-20(15)16;;/h5-12H,1-4H2,(H,13,14)(H,15,16);;/q;2*+1/p-1/t5-,6-,7-,8-;;/m1../s1
InChIKeyXBEDZHWZWGPMQC-SWVWMVOQSA-M
MW415.46 g/mol
LogP-8.08
Rot. Bonds11

About disodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate

disodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate (PubChem CID 157191925) has the molecular formula C8H17Na2O8S4+ and a molecular weight of 415.46 g/mol. Its IUPAC name is disodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate.

Molecular Properties

Compound Namedisodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate
PubChem CID157191925
Molecular FormulaC8H17Na2O8S4+
Molecular Weight415.46 g/mol
Exact Mass414.96
IUPAC Namedisodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate
SMILESO=S([O-])C[C@@H](O)[C@H](O)CSSC[C@@H](O)[C@H](O)CS(=O)O.[Na+].[Na+]
InChIInChI=1S/C8H18O8S4.2Na/c9-5(7(11)3-19(13)14)1-17-18-2-6(10)8(12)4-20(15)16;;/h5-12H,1-4H2,(H,13,14)(H,15,16);;/q;2*+1/p-1/t5-,6-,7-,8-;;/m1../s1
InChIKeyXBEDZHWZWGPMQC-SWVWMVOQSA-M
XLogP-8.08
TPSA158.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 5-8.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

disodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
CID 160610546
disodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate
CID 140807842
disodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
CID 140807817
disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
CID 140807799
sodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate
CID 134994757
(2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
CID 121284669
hydrogen sulfite;scandium
CID 174863397
(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid
CID 121284693
CID 174870249
CID 174870249
2,2-difluoroethanesulfinate
CID 23206833
sodium;zinc;hydrogen sulfite
CID 160800284
sodium;hydrogen sulfite;sulfurous acid
CID 173350028

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate?
The IUPAC name of disodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate (CID 157191925) is disodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate.
What is the SMILES notation for disodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate?
The canonical SMILES for disodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate is O=S([O-])C[C@@H](O)[C@H](O)CSSC[C@@H](O)[C@H](O)CS(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate?
The InChIKey is XBEDZHWZWGPMQC-SWVWMVOQSA-M. The full InChI is InChI=1S/C8H18O8S4.2Na/c9-5(7(11)3-19(13)14)1-17-18-2-6(10)8(12)4-20(15)16;;/h5-12H,1-4H2,(H,13,14)(H,15,16);;/q;2*+1/p-1/t5-,6-,7-,8-;;/m1../s1.
What are the key properties of disodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate?
disodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate has a molecular weight of 415.46 g/mol, XLogP of -8.08, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate is sourced from PubChem (CID 157191925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).