(3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate

C4H7O6S2- — CID 7102151

IUPAC(3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate
SMILESO=S1(=O)C[C@@H](O)[C@H](S(=O)(=O)[O-])C1
InChIInChI=1S/C4H8O6S2/c5-3-1-11(6,7)2-4(3)12(8,9)10/h3-5H,1-2H2,(H,8,9,10)/p-1/t3-,4-/m1/s1
InChIKeyARQIGMQNYUNRHF-QWWZWVQMSA-M
MW215.23 g/mol
LogP-2.31
Rot. Bonds1

About (3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate

(3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate (PubChem CID 7102151) has the molecular formula C4H7O6S2- and a molecular weight of 215.23 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate
PubChem CID7102151
Molecular FormulaC4H7O6S2-
Molecular Weight215.23 g/mol
Exact Mass214.97
IUPAC Name(3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate
SMILESO=S1(=O)C[C@@H](O)[C@H](S(=O)(=O)[O-])C1
InChIInChI=1S/C4H8O6S2/c5-3-1-11(6,7)2-4(3)12(8,9)10/h3-5H,1-2H2,(H,8,9,10)/p-1/t3-,4-/m1/s1
InChIKeyARQIGMQNYUNRHF-QWWZWVQMSA-M
XLogP-2.31
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-2.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-methylsulfonyl-1,1-dioxothiolan-3-ol
CID 2317794
4-hydroxy-1,1-dioxothiolane-3-sulfonyl chloride
CID 4914839
(3S,4S)-1,1-dioxothiolane-3,4-diol
CID 7059048
1,1-dioxo-4-pentylsulfonylthiolan-3-ol
CID 3053238
(3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid
CID 51414841
(3S,4R)-4-amino-1,1-dioxothiolan-3-ol
CID 1380000
4-nitro-1,1-dioxothiolan-3-ol
CID 4128839
4-chloro-1,1-dioxothiolane-3-sulfonic acid
CID 75459709
(3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid
CID 134811451
(3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid
CID 97314694
4-[2-(4-hydroxy-1,1-dioxothiolan-3-yl)hydrazinyl]-1,1-dioxothiolan-3-ol
CID 3831220
4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol
CID 79552365

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate?
The IUPAC name of (3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate (CID 7102151) is (3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate.
What is the SMILES notation for (3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate?
The canonical SMILES for (3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate is O=S1(=O)C[C@@H](O)[C@H](S(=O)(=O)[O-])C1.
What is the InChIKey of (3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate?
The InChIKey is ARQIGMQNYUNRHF-QWWZWVQMSA-M. The full InChI is InChI=1S/C4H8O6S2/c5-3-1-11(6,7)2-4(3)12(8,9)10/h3-5H,1-2H2,(H,8,9,10)/p-1/t3-,4-/m1/s1.
What are the key properties of (3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate?
(3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate has a molecular weight of 215.23 g/mol, XLogP of -2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate is sourced from PubChem (CID 7102151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).