(6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene

C21H20F4O3S — CID 70314424

IUPAC(6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESCc1ccc(F)c2c1OC[C@H]1CCCC[C@@]21S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F4O3S/c1-13-5-10-17(22)18-19(13)28-12-15-4-2-3-11-20(15,18)29(26,27)16-8-6-14(7-9-16)21(23,24)25/h5-10,15H,2-4,11-12H2,1H3/t15-,20+/m1/s1
InChIKeySQXFSLBGADJUCY-QRWLVFNGSA-N
MW428.45 g/mol
LogP5.40
Rot. Bonds2

About (6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene

(6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 70314424) has the molecular formula C21H20F4O3S and a molecular weight of 428.45 g/mol. Its IUPAC name is (6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
PubChem CID70314424
Molecular FormulaC21H20F4O3S
Molecular Weight428.45 g/mol
Exact Mass428.11
IUPAC Name(6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESCc1ccc(F)c2c1OC[C@H]1CCCC[C@@]21S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F4O3S/c1-13-5-10-17(22)18-19(13)28-12-15-4-2-3-11-20(15,18)29(26,27)16-8-6-14(7-9-16)21(23,24)25/h5-10,15H,2-4,11-12H2,1H3/t15-,20+/m1/s1
InChIKeySQXFSLBGADJUCY-QRWLVFNGSA-N
XLogP5.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane
CID 143744205
(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
[(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol
CID 70316175
2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol
CID 58950048
(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
N-[2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethyl]-N-methylsulfonylmethanesulfonamide
CID 58950335
(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
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,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,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
CID 70314677
(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid
CID 143513912
(6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 163462179

Frequently Asked Questions

What is the IUPAC name of (6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The IUPAC name of (6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (CID 70314424) is (6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.
What is the SMILES notation for (6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The canonical SMILES for (6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is Cc1ccc(F)c2c1OC[C@H]1CCCC[C@@]21S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The InChIKey is SQXFSLBGADJUCY-QRWLVFNGSA-N. The full InChI is InChI=1S/C21H20F4O3S/c1-13-5-10-17(22)18-19(13)28-12-15-4-2-3-11-20(15,18)29(26,27)16-8-6-14(7-9-16)21(23,24)25/h5-10,15H,2-4,11-12H2,1H3/t15-,20+/m1/s1.
What are the key properties of (6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
(6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 428.45 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 70314424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).