2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C17H14F8O5S — CID 155200352

IUPAC2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OC1COC2CCOC21)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2OC1C(F)(F)F
InChIInChI=1S/C17H14F8O5S/c18-17(19,20)15-10(16(26)30-13-7-28-12-3-4-27-14(12)13)6-8-5-9(1-2-11(8)29-15)31(21,22,23,24)25/h1-2,5-6,12-15H,3-4,7H2
InChIKeyWRLIEOREWGJAMO-UHFFFAOYSA-N
MW482.35 g/mol
LogP5.15
Rot. Bonds3

About 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155200352) has the molecular formula C17H14F8O5S and a molecular weight of 482.35 g/mol. Its IUPAC name is 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155200352
Molecular FormulaC17H14F8O5S
Molecular Weight482.35 g/mol
Exact Mass482.04
IUPAC Name2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OC1COC2CCOC21)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2OC1C(F)(F)F
InChIInChI=1S/C17H14F8O5S/c18-17(19,20)15-10(16(26)30-13-7-28-12-3-4-27-14(12)13)6-8-5-9(1-2-11(8)29-15)31(21,22,23,24)25/h1-2,5-6,12-15H,3-4,7H2
InChIKeyWRLIEOREWGJAMO-UHFFFAOYSA-N
XLogP5.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.35
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155200352) is 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C(OC1COC2CCOC21)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2OC1C(F)(F)F.
What is the InChIKey of 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is WRLIEOREWGJAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F8O5S/c18-17(19,20)15-10(16(26)30-13-7-28-12-3-4-27-14(12)13)6-8-5-9(1-2-11(8)29-15)31(21,22,23,24)25/h1-2,5-6,12-15H,3-4,7H2.
What are the key properties of 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 482.35 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155200352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).