(3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane

C2ClF7O3S2 — CID 15717517

IUPAC(3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane
SMILESO=S1(=O)OC(F)(F)C1(Cl)S(F)(F)(F)(F)F
InChIInChI=1S/C2ClF7O3S2/c3-1(15(6,7,8,9)10)2(4,5)13-14(1,11)12
InChIKeyJGKUDIQMPUPPKF-UHFFFAOYSA-N
MW304.59 g/mol
LogP3.13
Rot. Bonds1

About (3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane

(3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane (PubChem CID 15717517) has the molecular formula C2ClF7O3S2 and a molecular weight of 304.59 g/mol. Its IUPAC name is (3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane.

Molecular Properties

Compound Name(3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane
PubChem CID15717517
Molecular FormulaC2ClF7O3S2
Molecular Weight304.59 g/mol
Exact Mass303.89
IUPAC Name(3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane
SMILESO=S1(=O)OC(F)(F)C1(Cl)S(F)(F)(F)(F)F
InChIInChI=1S/C2ClF7O3S2/c3-1(15(6,7,8,9)10)2(4,5)13-14(1,11)12
InChIKeyJGKUDIQMPUPPKF-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.59
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide
CID 158657256
3,4,4-trifluoro-3-[1,1,2,2-tetrafluoro-2-(3,4,4-trifluoro-2,2-dioxooxathietan-3-yl)ethyl]oxathietane 2,2-dioxide
CID 14203451
(3R)-3-(2-chloro-1,1,2,2-tetrafluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide
CID 96565657
3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide
CID 58383934
3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide
CID 58758037
3,3-difluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-one
CID 58781637
3,3,4,4,5,5-hexafluoro-1,2,6-oxadithiane 2,2,6,6-tetraoxide
CID 20749597
3,3,4,4,5,5,6,6,7,7-decafluoro-1,2,8-oxadithiocane 2,2,8,8-tetraoxide
CID 54080609
2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide
CID 23234533
2-chloro-2,4,4-trifluoro-1,3-dithietane 1,1-dioxide
CID 14115367
4-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3,3-bis(trifluoromethyl)oxathietane 2,2-dioxide
CID 134882247
3,4-difluoro-3,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)oxathietane 2,2-dioxide
CID 134882125

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane?
The IUPAC name of (3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane (CID 15717517) is (3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane.
What is the SMILES notation for (3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane?
The canonical SMILES for (3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane is O=S1(=O)OC(F)(F)C1(Cl)S(F)(F)(F)(F)F.
What is the InChIKey of (3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane?
The InChIKey is JGKUDIQMPUPPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2ClF7O3S2/c3-1(15(6,7,8,9)10)2(4,5)13-14(1,11)12.
What are the key properties of (3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane?
(3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane has a molecular weight of 304.59 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane is sourced from PubChem (CID 15717517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).