(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

C91H92ClF14NO24S8 — CID 160993917

IUPAC(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
SMILESCCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12.CCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)cc3)c3c(F)ccc(F)c3OC[C@@H]12.CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C24H25F5O6S2.C23H25ClF2O6S2.C22H21F5O6S2.C22H21F2NO6S2/c1-2-12-36(30,31)13-9-20-17-14-35-22-19(26)8-7-18(25)21(22)23(17,10-11-34-20)37(32,33)16-5-3-15(4-6-16)24(27,28)29;1-2-12-33(27,28)13-9-20-17-14-32-22-19(26)8-7-18(25)21(22)23(17,10-11-31-20)34(29,30)16-5-3-15(24)4-6-16;1-34(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;1-32(26,27)11-8-19-16-13-31-21-18(24)7-6-17(23)20(21)22(16,9-10-30-19)33(28,29)15-4-2-14(12-25)3-5-15/h3-8,17,20H,2,9-14H2,1H3;3-8,17,20H,2,9-14H2,1H3;2-7,15,18H,8-12H2,1H3;2-7,16,19H,8-11,13H2,1H3/t2*17-,20-,23-;15-,18-,21-;16-,19-,22-/m0000/s1
InChIKeyTUZKSSJUOICXQF-YZSXYUCLSA-N
MW2141.68 g/mol
LogP15.59
Rot. Bonds24

About (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

(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 (PubChem CID 160993917) has the molecular formula C91H92ClF14NO24S8 and a molecular weight of 2141.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160993917
Molecular FormulaC91H92ClF14NO24S8
Molecular Weight2141.68 g/mol
Exact Mass2139.32
IUPAC Name(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
SMILESCCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12.CCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)cc3)c3c(F)ccc(F)c3OC[C@@H]12.CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C24H25F5O6S2.C23H25ClF2O6S2.C22H21F5O6S2.C22H21F2NO6S2/c1-2-12-36(30,31)13-9-20-17-14-35-22-19(26)8-7-18(25)21(22)23(17,10-11-34-20)37(32,33)16-5-3-15(4-6-16)24(27,28)29;1-2-12-33(27,28)13-9-20-17-14-32-22-19(26)8-7-18(25)21(22)23(17,10-11-31-20)34(29,30)16-5-3-15(24)4-6-16;1-34(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;1-32(26,27)11-8-19-16-13-31-21-18(24)7-6-17(23)20(21)22(16,9-10-30-19)33(28,29)15-4-2-14(12-25)3-5-15/h3-8,17,20H,2,9-14H2,1H3;3-8,17,20H,2,9-14H2,1H3;2-7,15,18H,8-12H2,1H3;2-7,16,19H,8-11,13H2,1H3/t2*17-,20-,23-;15-,18-,21-;16-,19-,22-/m0000/s1
InChIKeyTUZKSSJUOICXQF-YZSXYUCLSA-N
XLogP15.59
TPSA370.75 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002141.68
LogP ≤ 515.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12.CCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)cc3)c3c(F)ccc(F)c3OC[C@@H]12.CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is TUZKSSJUOICXQF-YZSXYUCLSA-N. The full InChI is InChI=1S/C24H25F5O6S2.C23H25ClF2O6S2.C22H21F5O6S2.C22H21F2NO6S2/c1-2-12-36(30,31)13-9-20-17-14-35-22-19(26)8-7-18(25)21(22)23(17,10-11-34-20)37(32,33)16-5-3-15(4-6-16)24(27,28)29;1-2-12-33(27,28)13-9-20-17-14-32-22-19(26)8-7-18(25)21(22)23(17,10-11-31-20)34(29,30)16-5-3-15(24)4-6-16;1-34(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;1-32(26,27)11-8-19-16-13-31-21-18(24)7-6-17(23)20(21)22(16,9-10-30-19)33(28,29)15-4-2-14(12-25)3-5-15/h3-8,17,20H,2,9-14H2,1H3;3-8,17,20H,2,9-14H2,1H3;2-7,15,18H,8-12H2,1H3;2-7,16,19H,8-11,13H2,1H3/t2*17-,20-,23-;15-,18-,21-;16-,19-,22-/m0000/s1.
What are the key properties of (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?
(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 has a molecular weight of 2141.68 g/mol, XLogP of 15.59, 24 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160993917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).