(6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene

C24H25F5O5S2 — CID 143744200

IUPAC(6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESCS(=O)(=O)CCC[C@H]1CCC[C@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C24H25F5O5S2/c1-35(30,31)13-3-5-15-4-2-12-23(18(15)14-34-22-20(26)11-10-19(25)21(22)23)36(32,33)17-8-6-16(7-9-17)24(27,28)29/h6-11,15,18H,2-5,12-14H2,1H3/t15-,18-,23-/m1/s1
InChIKeyXPEFMAWLRPCFLM-OMXJDXKCSA-N
MW552.58 g/mol
LogP5.29
Rot. Bonds6

About (6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene

(6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 143744200) has the molecular formula C24H25F5O5S2 and a molecular weight of 552.58 g/mol. Its IUPAC name is (6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
PubChem CID143744200
Molecular FormulaC24H25F5O5S2
Molecular Weight552.58 g/mol
Exact Mass552.11
IUPAC Name(6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESCS(=O)(=O)CCC[C@H]1CCC[C@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C24H25F5O5S2/c1-35(30,31)13-3-5-15-4-2-12-23(18(15)14-34-22-20(26)11-10-19(25)21(22)23)36(32,33)17-8-6-16(7-9-17)24(27,28)29/h6-11,15,18H,2-5,12-14H2,1H3/t15-,18-,23-/m1/s1
InChIKeyXPEFMAWLRPCFLM-OMXJDXKCSA-N
XLogP5.29
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene with MolForge

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Related Compounds

[(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol
CID 70316175
N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 46871758
(6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 25165412
(6aR,8R,10aS)-1,4-difluoro-8-(2-methylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 161357769
N-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide
CID 58950353
(6aR,7R,8R,10aS)-1,4-difluoro-7-(hydroxymethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
CID 58950137
(6aS,7R,10aR)-1,4-difluoro-7-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one
CID 58950262
(4S,10bS)-7,10-difluoro-4-[(E)-2-methylsulfonylethenyl]-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 118984200
(6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 70314424
[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate
CID 58950467
(6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol
CID 67005784
1-[(4aR,10bR)-7,10-difluoro-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]pentan-1-one
CID 58950675

Frequently Asked Questions

What is the IUPAC name of (6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The IUPAC name of (6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (CID 143744200) is (6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.
What is the SMILES notation for (6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The canonical SMILES for (6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is CS(=O)(=O)CCC[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 (6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The InChIKey is XPEFMAWLRPCFLM-OMXJDXKCSA-N. The full InChI is InChI=1S/C24H25F5O5S2/c1-35(30,31)13-3-5-15-4-2-12-23(18(15)14-34-22-20(26)11-10-19(25)21(22)23)36(32,33)17-8-6-16(7-9-17)24(27,28)29/h6-11,15,18H,2-5,12-14H2,1H3/t15-,18-,23-/m1/s1.
What are the key properties of (6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
(6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 552.58 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 143744200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).