(4-fluoro-1-oxothiolan-3-yl) methanesulfonate

C5H9FO4S2 — CID 174356599

IUPAC(4-fluoro-1-oxothiolan-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CS(=O)CC1F
InChIInChI=1S/C5H9FO4S2/c1-12(8,9)10-5-3-11(7)2-4(5)6/h4-5H,2-3H2,1H3
InChIKeySWWBGOPQUUDXLT-UHFFFAOYSA-N
MW216.25 g/mol
LogP-0.57
Rot. Bonds2

About (4-fluoro-1-oxothiolan-3-yl) methanesulfonate

(4-fluoro-1-oxothiolan-3-yl) methanesulfonate (PubChem CID 174356599) has the molecular formula C5H9FO4S2 and a molecular weight of 216.25 g/mol. Its IUPAC name is (4-fluoro-1-oxothiolan-3-yl) methanesulfonate.

Molecular Properties

Compound Name(4-fluoro-1-oxothiolan-3-yl) methanesulfonate
PubChem CID174356599
Molecular FormulaC5H9FO4S2
Molecular Weight216.25 g/mol
Exact Mass215.99
IUPAC Name(4-fluoro-1-oxothiolan-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CS(=O)CC1F
InChIInChI=1S/C5H9FO4S2/c1-12(8,9)10-5-3-11(7)2-4(5)6/h4-5H,2-3H2,1H3
InChIKeySWWBGOPQUUDXLT-UHFFFAOYSA-N
XLogP-0.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
3-Methoxy-1lambda~6~-thiolane-1,1-dione
CID 287365
3-Methylsulfonyloxytetrahydrothiophen-1,1-dioxide
CID 3113014
3-Methylsulfonyloxy-thiolane
CID 15926107
(1-Oxothiolan-3-yl) trifluoromethanesulfonate
CID 21619422
4-(Trifluoromethylsulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide
CID 89314046
4-(Trifluoromethylsulfinylmethyl)-1,3,2-dioxathiolane 2,2-dioxide
CID 89314078
4-(Trifluoromethylsulfonylmethyl)-1,3,2-dioxathiolane 2-oxide
CID 89314101
(1,1-Dioxothiolan-3-yl) trifluoromethanesulfonate
CID 102621344
(4-Fluoro-1,1-dioxothiolan-3-yl) methanesulfonate
CID 130439490
[1,1-Dioxo-4-(trifluoromethyl)thiolan-3-yl] methanesulfonate
CID 130439492

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-1-oxothiolan-3-yl) methanesulfonate?
The IUPAC name of (4-fluoro-1-oxothiolan-3-yl) methanesulfonate (CID 174356599) is (4-fluoro-1-oxothiolan-3-yl) methanesulfonate.
What is the SMILES notation for (4-fluoro-1-oxothiolan-3-yl) methanesulfonate?
The canonical SMILES for (4-fluoro-1-oxothiolan-3-yl) methanesulfonate is CS(=O)(=O)OC1CS(=O)CC1F.
What is the InChIKey of (4-fluoro-1-oxothiolan-3-yl) methanesulfonate?
The InChIKey is SWWBGOPQUUDXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO4S2/c1-12(8,9)10-5-3-11(7)2-4(5)6/h4-5H,2-3H2,1H3.
What are the key properties of (4-fluoro-1-oxothiolan-3-yl) methanesulfonate?
(4-fluoro-1-oxothiolan-3-yl) methanesulfonate has a molecular weight of 216.25 g/mol, XLogP of -0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1-oxothiolan-3-yl) methanesulfonate is sourced from PubChem (CID 174356599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).