(4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene

C22H19F5O6S2 — CID 118984200

IUPAC(4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
SMILESCS(=O)(=O)/C=C/[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OCC12
InChIInChI=1S/C22H19F5O6S2/c1-34(28,29)11-8-18-15-12-33-20-17(24)7-6-16(23)19(20)21(15,9-10-32-18)35(30,31)14-4-2-13(3-5-14)22(25,26)27/h2-8,11,15,18H,9-10,12H2,1H3/b11-8+/t15?,18-,21-/m0/s1
InChIKeyHJHXIQQMHQIZKJ-VCCFJNQFSA-N
MW538.51 g/mol
LogP4.01
Rot. Bonds4

About (4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene

(4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene (PubChem CID 118984200) has the molecular formula C22H19F5O6S2 and a molecular weight of 538.51 g/mol. Its IUPAC name is (4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene.

Molecular Properties

Compound Name(4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
PubChem CID118984200
Molecular FormulaC22H19F5O6S2
Molecular Weight538.51 g/mol
Exact Mass538.05
IUPAC Name(4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
SMILESCS(=O)(=O)/C=C/[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OCC12
InChIInChI=1S/C22H19F5O6S2/c1-34(28,29)11-8-18-15-12-33-20-17(24)7-6-16(23)19(20)21(15,9-10-32-18)35(30,31)14-4-2-13(3-5-14)22(25,26)27/h2-8,11,15,18H,9-10,12H2,1H3/b11-8+/t15?,18-,21-/m0/s1
InChIKeyHJHXIQQMHQIZKJ-VCCFJNQFSA-N
XLogP4.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene with MolForge

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Related Compounds

(6aS,7R,10aR)-1,4-difluoro-7-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one
CID 58950262
(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 167190868
(6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 143744200
(6aR,7R,8R,10aS)-1,4-difluoro-7-(hydroxymethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
CID 58950137
[(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol
CID 70316175
(4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 58950144
N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 46871758
[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine
CID 58950282
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-propylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile;(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;(4S,4aS,10bS)-7,10-difluoro-4-(2-propylsulfonylethyl)-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 160993917
(1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide
CID 159413503
(6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 70314424
4-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]butan-2-one
CID 70315383

Frequently Asked Questions

What is the IUPAC name of (4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
The IUPAC name of (4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene (CID 118984200) is (4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene.
What is the SMILES notation for (4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
The canonical SMILES for (4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene is CS(=O)(=O)/C=C/[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OCC12.
What is the InChIKey of (4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
The InChIKey is HJHXIQQMHQIZKJ-VCCFJNQFSA-N. The full InChI is InChI=1S/C22H19F5O6S2/c1-34(28,29)11-8-18-15-12-33-20-17(24)7-6-16(23)19(20)21(15,9-10-32-18)35(30,31)14-4-2-13(3-5-14)22(25,26)27/h2-8,11,15,18H,9-10,12H2,1H3/b11-8+/t15?,18-,21-/m0/s1.
What are the key properties of (4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
(4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene has a molecular weight of 538.51 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene is sourced from PubChem (CID 118984200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).