(1,1-dioxothiolan-3-yl) methanesulfonate

C5H10O5S2 — CID 3113014

IUPAC(1,1-dioxothiolan-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C5H10O5S2/c1-11(6,7)10-5-2-3-12(8,9)4-5/h5H,2-4H2,1H3
InChIKeyHLUBZBXWCUVIJT-UHFFFAOYSA-N
MW214.26 g/mol
LogP-0.85
Rot. Bonds2

About (1,1-dioxothiolan-3-yl) methanesulfonate

(1,1-dioxothiolan-3-yl) methanesulfonate (PubChem CID 3113014) has the molecular formula C5H10O5S2 and a molecular weight of 214.26 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) methanesulfonate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) methanesulfonate
PubChem CID3113014
Molecular FormulaC5H10O5S2
Molecular Weight214.26 g/mol
Exact Mass214.00
IUPAC Name(1,1-dioxothiolan-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C5H10O5S2/c1-11(6,7)10-5-2-3-12(8,9)4-5/h5H,2-4H2,1H3
InChIKeyHLUBZBXWCUVIJT-UHFFFAOYSA-N
XLogP-0.85
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3,4-Dimethoxy-tetrahydro-thiophene 1,1-dioxide
CID 214010
3-Hydroxy-4-methanesulfonyl-1lambda6-thiolane-1,1-dione
CID 2736578
Bis(1,1-dioxidotetrahydro-3-thienyl) ether
CID 95279
(R)-2-hydroxypropyl-CoM(1-)
CID 9543082
(S)-2-hydroxypropyl-CoM(1-)
CID 9543086
3-Methoxy-1lambda~6~-thiolane-1,1-dione
CID 287365
ST50179549
CID 3813693
3-Methylsulfonyloxy-thiolane
CID 15926107
3-Thiophenesulfonic acid, tetrahydro-4-hydroxy-, 1,1-dioxide
CID 3113022
Isopropyloxysulfolane
CID 18508821
(4-Fluoro-1,1-dioxothiolan-3-yl) methanesulfonate
CID 130439490
(4,4-Difluoro-1,1-dioxothiolan-3-yl) methanesulfonate
CID 130439494

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) methanesulfonate?
The IUPAC name of (1,1-dioxothiolan-3-yl) methanesulfonate (CID 3113014) is (1,1-dioxothiolan-3-yl) methanesulfonate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) methanesulfonate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) methanesulfonate is CS(=O)(=O)OC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) methanesulfonate?
The InChIKey is HLUBZBXWCUVIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5S2/c1-11(6,7)10-5-2-3-12(8,9)4-5/h5H,2-4H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl) methanesulfonate?
(1,1-dioxothiolan-3-yl) methanesulfonate has a molecular weight of 214.26 g/mol, XLogP of -0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) methanesulfonate is sourced from PubChem (CID 3113014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).