(6aR,7S,10aS)-1,4-difluoro-7-(2-propylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene

C25H27F5O5S2 — CID 25166191

About (6aR,7S,10aS)-1,4-difluoro-7-(2-propylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene

(6aR,7S,10aS)-1,4-difluoro-7-(2-propylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 25166191) has the molecular formula C25H27F5O5S2 and a molecular weight of 566.61 g/mol. Its IUPAC name is (6aR,7S,10aS)-1,4-difluoro-7-(2-propylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.

Molecular Properties

• Compound Name: (6aR,7S,10aS)-1,4-difluoro-7-(2-propylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
• PubChem CID: 25166191
• Molecular Formula: C25H27F5O5S2
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.12
• IUPAC Name: (6aR,7S,10aS)-1,4-difluoro-7-(2-propylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
• SMILES: CCCS(=O)(=O)CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
• InChI: InChI=1S/C25H27F5O5S2/c1-2-13-36(31,32)14-11-16-4-3-12-24(19(16)15-35-23-21(27)10-9-20(26)22(23)24)37(33,34)18-7-5-17(6-8-18)25(28,29)30/h5-10,16,19H,2-4,11-15H2,1H3/t16-,19-,24-/m0/s1
• InChIKey: AXQLUOGMJGJHOV-UXSWERMXSA-N
• XLogP: 5.68
• TPSA: 77.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6aR,7S,10aS)-1,4-difluoro-7-(2-propylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?

The IUPAC name of (6aR,7S,10aS)-1,4-difluoro-7-(2-propylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (CID 25166191) is (6aR,7S,10aS)-1,4-difluoro-7-(2-propylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.

What is the SMILES notation for (6aR,7S,10aS)-1,4-difluoro-7-(2-propylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?

The canonical SMILES for (6aR,7S,10aS)-1,4-difluoro-7-(2-propylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is CCCS(=O)(=O)CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12.

What is the InChIKey of (6aR,7S,10aS)-1,4-difluoro-7-(2-propylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?

The InChIKey is AXQLUOGMJGJHOV-UXSWERMXSA-N. The full InChI is InChI=1S/C25H27F5O5S2/c1-2-13-36(31,32)14-11-16-4-3-12-24(19(16)15-35-23-21(27)10-9-20(26)22(23)24)37(33,34)18-7-5-17(6-8-18)25(28,29)30/h5-10,16,19H,2-4,11-15H2,1H3/t16-,19-,24-/m0/s1.

What are the key properties of (6aR,7S,10aS)-1,4-difluoro-7-(2-propylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?

(6aR,7S,10aS)-1,4-difluoro-7-(2-propylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 566.61 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7S,10aS)-1,4-difluoro-7-(2-propylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 25166191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).