(3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid

C4H9NO5S2 — CID 134811451

IUPAC(3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid
SMILESN[C@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)O
InChIInChI=1S/C4H9NO5S2/c5-3-1-11(6,7)2-4(3)12(8,9)10/h3-4H,1-2,5H2,(H,8,9,10)/t3-,4+/m0/s1
InChIKeyOSUFATQJTKDRKR-IUYQGCFVSA-N
MW215.25 g/mol
LogP-2.00
Rot. Bonds1

About (3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid

(3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid (PubChem CID 134811451) has the molecular formula C4H9NO5S2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid.

Molecular Properties

Compound Name(3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid
PubChem CID134811451
Molecular FormulaC4H9NO5S2
Molecular Weight215.25 g/mol
Exact Mass214.99
IUPAC Name(3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid
SMILESN[C@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)O
InChIInChI=1S/C4H9NO5S2/c5-3-1-11(6,7)2-4(3)12(8,9)10/h3-4H,1-2,5H2,(H,8,9,10)/t3-,4+/m0/s1
InChIKeyOSUFATQJTKDRKR-IUYQGCFVSA-N
XLogP-2.00
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-2.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid
CID 51414841
4-chloro-1,1-dioxothiolane-3-sulfonic acid
CID 75459709
(3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid
CID 97314694
(3S,4R)-4-amino-1,1-dioxothiolan-3-ol
CID 1380000
(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 171357689
(3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid
CID 40547544
(3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate
CID 7102151
1,1-dioxothiolan-3-amine;sulfuric acid
CID 154884353
4-hydroxy-1,1-dioxothiolane-3-sulfonyl chloride
CID 4914839
(3R,4R)-4-methylsulfonyl-1,1-dioxothiolan-3-ol
CID 2317794
(1,1-dioxothietan-3-yl)methanesulfonic acid
CID 156503243
(3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride
CID 98043148

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid?
The IUPAC name of (3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid (CID 134811451) is (3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid.
What is the SMILES notation for (3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid?
The canonical SMILES for (3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid is N[C@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)O.
What is the InChIKey of (3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid?
The InChIKey is OSUFATQJTKDRKR-IUYQGCFVSA-N. The full InChI is InChI=1S/C4H9NO5S2/c5-3-1-11(6,7)2-4(3)12(8,9)10/h3-4H,1-2,5H2,(H,8,9,10)/t3-,4+/m0/s1.
What are the key properties of (3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid?
(3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid has a molecular weight of 215.25 g/mol, XLogP of -2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid is sourced from PubChem (CID 134811451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).