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

C23H20F8O5S2 — CID 25165614

IUPAC(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESO=S(=O)(CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIInChI=1S/C23H20F8O5S2/c24-17-7-8-18(25)20-19(17)21(38(34,35)15-5-3-14(4-6-15)22(26,27)28)10-1-2-13(16(21)12-36-20)9-11-37(32,33)23(29,30)31/h3-8,13,16H,1-2,9-12H2/t13-,16-,21-/m0/s1
InChIKeyKNAHBJLMVDBGNX-PCMMCCAGSA-N
MW592.53 g/mol
LogP5.79
Rot. Bonds5

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

(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 25165614) has the molecular formula C23H20F8O5S2 and a molecular weight of 592.53 g/mol. Its IUPAC name is (6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
PubChem CID25165614
Molecular FormulaC23H20F8O5S2
Molecular Weight592.53 g/mol
Exact Mass592.06
IUPAC Name(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESO=S(=O)(CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIInChI=1S/C23H20F8O5S2/c24-17-7-8-18(25)20-19(17)21(38(34,35)15-5-3-14(4-6-15)22(26,27)28)10-1-2-13(16(21)12-36-20)9-11-37(32,33)23(29,30)31/h3-8,13,16H,1-2,9-12H2/t13-,16-,21-/m0/s1
InChIKeyKNAHBJLMVDBGNX-PCMMCCAGSA-N
XLogP5.79
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.53
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The IUPAC name of (6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (CID 25165614) is (6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.
What is the SMILES notation for (6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The canonical SMILES for (6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is O=S(=O)(CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F.
What is the InChIKey of (6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The InChIKey is KNAHBJLMVDBGNX-PCMMCCAGSA-N. The full InChI is InChI=1S/C23H20F8O5S2/c24-17-7-8-18(25)20-19(17)21(38(34,35)15-5-3-14(4-6-15)22(26,27)28)10-1-2-13(16(21)12-36-20)9-11-37(32,33)23(29,30)31/h3-8,13,16H,1-2,9-12H2/t13-,16-,21-/m0/s1.
What are the key properties of (6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 592.53 g/mol, XLogP of 5.79, 5 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-10a-[4-(trifluoromethyl)phenyl]sulfonyl-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 25165614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).