(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

C22H21F5O6S2 — CID 25138385

IUPAC(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
SMILESCS(=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/C22H21F5O6S2/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/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1
InChIKeyDGRSGSKYRNNKNH-XERREHJYSA-N
MW540.53 g/mol
LogP3.88
Rot. Bonds5

About (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-methylsulfonylethyl)-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene (PubChem CID 25138385) has the molecular formula C22H21F5O6S2 and a molecular weight of 540.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25138385
Molecular FormulaC22H21F5O6S2
Molecular Weight540.53 g/mol
Exact Mass540.07
IUPAC Name(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
SMILESCS(=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/C22H21F5O6S2/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/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1
InChIKeyDGRSGSKYRNNKNH-XERREHJYSA-N
XLogP3.88
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 25138385) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is 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)-7,10-difluoro-4-(2-methylsulfonylethyl)-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
The InChIKey is DGRSGSKYRNNKNH-XERREHJYSA-N. The full InChI is InChI=1S/C22H21F5O6S2/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/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1.
What are the key properties of (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-methylsulfonylethyl)-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene has a molecular weight of 540.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25138385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).