(3S)-1,1-dioxothiolane-3-sulfonate

C4H7O5S2- — CID 7088081

IUPAC(3S)-1,1-dioxothiolane-3-sulfonate
SMILESO=S1(=O)CC[C@H](S(=O)(=O)[O-])C1
InChIInChI=1S/C4H8O5S2/c5-10(6)2-1-4(3-10)11(7,8)9/h4H,1-3H2,(H,7,8,9)/p-1/t4-/m0/s1
InChIKeyQJJODUDDARIVCQ-BYPYZUCNSA-M
MW199.23 g/mol
LogP-1.28
Rot. Bonds1

About (3S)-1,1-dioxothiolane-3-sulfonate

(3S)-1,1-dioxothiolane-3-sulfonate (PubChem CID 7088081) has the molecular formula C4H7O5S2- and a molecular weight of 199.23 g/mol. Its IUPAC name is (3S)-1,1-dioxothiolane-3-sulfonate.

Molecular Properties

Compound Name(3S)-1,1-dioxothiolane-3-sulfonate
PubChem CID7088081
Molecular FormulaC4H7O5S2-
Molecular Weight199.23 g/mol
Exact Mass198.97
IUPAC Name(3S)-1,1-dioxothiolane-3-sulfonate
SMILESO=S1(=O)CC[C@H](S(=O)(=O)[O-])C1
InChIInChI=1S/C4H8O5S2/c5-10(6)2-1-4(3-10)11(7,8)9/h4H,1-3H2,(H,7,8,9)/p-1/t4-/m0/s1
InChIKeyQJJODUDDARIVCQ-BYPYZUCNSA-M
XLogP-1.28
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1,1-dioxothiolan-3-yl] sulfate
CID 7058872
(3R)-1,1-dioxo-N-(sulfanylidenemethylidene)thiolane-3-sulfonamide
CID 42445842
1,1-dioxo-N-propan-2-ylthiolane-3-sulfonamide
CID 43827643
2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid
CID 61057238
2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid
CID 81227757
N-[2-(methylamino)ethyl]-1,1-dioxothiolane-3-sulfonamide
CID 62659118
1-(1,1-dioxothiolan-3-yl)sulfonyl-5-methylpiperidin-3-amine
CID 79994454
3-(2-methylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide
CID 62672783
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
N-[3-[(1,1-dioxothiolan-3-yl)sulfonylamino]phenyl]-1,1-dioxothiolane-3-sulfonamide
CID 43827652
N-(2-aminocyclopentyl)-1,1-dioxothiolane-3-sulfonamide
CID 63251989
methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate
CID 7361246

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dioxothiolane-3-sulfonate?
The IUPAC name of (3S)-1,1-dioxothiolane-3-sulfonate (CID 7088081) is (3S)-1,1-dioxothiolane-3-sulfonate.
What is the SMILES notation for (3S)-1,1-dioxothiolane-3-sulfonate?
The canonical SMILES for (3S)-1,1-dioxothiolane-3-sulfonate is O=S1(=O)CC[C@H](S(=O)(=O)[O-])C1.
What is the InChIKey of (3S)-1,1-dioxothiolane-3-sulfonate?
The InChIKey is QJJODUDDARIVCQ-BYPYZUCNSA-M. The full InChI is InChI=1S/C4H8O5S2/c5-10(6)2-1-4(3-10)11(7,8)9/h4H,1-3H2,(H,7,8,9)/p-1/t4-/m0/s1.
What are the key properties of (3S)-1,1-dioxothiolane-3-sulfonate?
(3S)-1,1-dioxothiolane-3-sulfonate has a molecular weight of 199.23 g/mol, XLogP of -1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dioxothiolane-3-sulfonate is sourced from PubChem (CID 7088081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).