(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene

C22H20ClF5O6S2 — CID 25164810

IUPAC(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
SMILESO=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CC(F)(F)F
InChIInChI=1S/C22H20ClF5O6S2/c23-13-1-3-14(4-2-13)36(31,32)21-8-9-33-18(7-10-35(29,30)12-22(26,27)28)15(21)11-34-20-17(25)6-5-16(24)19(20)21/h1-6,15,18H,7-12H2/t15-,18-,21-/m0/s1
InChIKeyZJPZMPHSVPDESN-XERREHJYSA-N
MW574.97 g/mol
LogP4.45
Rot. Bonds6

About (4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene

(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene (PubChem CID 25164810) has the molecular formula C22H20ClF5O6S2 and a molecular weight of 574.97 g/mol. Its IUPAC name is (4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-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-(2,2,2-trifluoroethylsulfonyl)ethyl]-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
PubChem CID25164810
Molecular FormulaC22H20ClF5O6S2
Molecular Weight574.97 g/mol
Exact Mass574.03
IUPAC Name(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
SMILESO=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CC(F)(F)F
InChIInChI=1S/C22H20ClF5O6S2/c23-13-1-3-14(4-2-13)36(31,32)21-8-9-33-18(7-10-35(29,30)12-22(26,27)28)15(21)11-34-20-17(25)6-5-16(24)19(20)21/h1-6,15,18H,7-12H2/t15-,18-,21-/m0/s1
InChIKeyZJPZMPHSVPDESN-XERREHJYSA-N
XLogP4.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.97
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-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-(2,2,2-trifluoroethylsulfonyl)ethyl]-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-(2,2,2-trifluoroethylsulfonyl)ethyl]-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene (CID 25164810) is (4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-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-(2,2,2-trifluoroethylsulfonyl)ethyl]-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-(2,2,2-trifluoroethylsulfonyl)ethyl]-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene is O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CC(F)(F)F.
What is the InChIKey of (4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
The InChIKey is ZJPZMPHSVPDESN-XERREHJYSA-N. The full InChI is InChI=1S/C22H20ClF5O6S2/c23-13-1-3-14(4-2-13)36(31,32)21-8-9-33-18(7-10-35(29,30)12-22(26,27)28)15(21)11-34-20-17(25)6-5-16(24)19(20)21/h1-6,15,18H,7-12H2/t15-,18-,21-/m0/s1.
What are the key properties of (4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene has a molecular weight of 574.97 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene is sourced from PubChem (CID 25164810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).