(6aS,7R,10aR)-1,4-difluoro-7-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one

C21H17F5O4S — CID 58950262

IUPAC(6aS,7R,10aR)-1,4-difluoro-7-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one
SMILESC[C@H]1C(=O)CC[C@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C21H17F5O4S/c1-11-14-10-30-19-16(23)7-6-15(22)18(19)20(14,9-8-17(11)27)31(28,29)13-4-2-12(3-5-13)21(24,25)26/h2-7,11,14H,8-10H2,1H3/t11-,14-,20-/m1/s1
InChIKeyPSOKMPWHYDGDEE-QRVQBPJGSA-N
MW460.42 g/mol
LogP4.66
Rot. Bonds2

About (6aS,7R,10aR)-1,4-difluoro-7-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one

(6aS,7R,10aR)-1,4-difluoro-7-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one (PubChem CID 58950262) has the molecular formula C21H17F5O4S and a molecular weight of 460.42 g/mol. Its IUPAC name is (6aS,7R,10aR)-1,4-difluoro-7-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one.

Molecular Properties

Compound Name(6aS,7R,10aR)-1,4-difluoro-7-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one
PubChem CID58950262
Molecular FormulaC21H17F5O4S
Molecular Weight460.42 g/mol
Exact Mass460.08
IUPAC Name(6aS,7R,10aR)-1,4-difluoro-7-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one
SMILESC[C@H]1C(=O)CC[C@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C21H17F5O4S/c1-11-14-10-30-19-16(23)7-6-15(22)18(19)20(14,9-8-17(11)27)31(28,29)13-4-2-12(3-5-13)21(24,25)26/h2-7,11,14H,8-10H2,1H3/t11-,14-,20-/m1/s1
InChIKeyPSOKMPWHYDGDEE-QRVQBPJGSA-N
XLogP4.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6aS,7R,10aR)-1,4-difluoro-7-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6aR,7S)-1,4-difluoro-8-oxo-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide
CID 71175085
(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
[(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol
CID 70316175
(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
(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
(6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 70314424
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
(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 167190868
(1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide
CID 159413503
(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
(2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene
CID 58252205
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

Frequently Asked Questions

What is the IUPAC name of (6aS,7R,10aR)-1,4-difluoro-7-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one?
The IUPAC name of (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) is (6aS,7R,10aR)-1,4-difluoro-7-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one.
What is the SMILES notation for (6aS,7R,10aR)-1,4-difluoro-7-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one?
The canonical SMILES for (6aS,7R,10aR)-1,4-difluoro-7-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one is C[C@H]1C(=O)CC[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-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one?
The InChIKey is PSOKMPWHYDGDEE-QRVQBPJGSA-N. The full InChI is InChI=1S/C21H17F5O4S/c1-11-14-10-30-19-16(23)7-6-15(22)18(19)20(14,9-8-17(11)27)31(28,29)13-4-2-12(3-5-13)21(24,25)26/h2-7,11,14H,8-10H2,1H3/t11-,14-,20-/m1/s1.
What are the key properties of (6aS,7R,10aR)-1,4-difluoro-7-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one?
(6aS,7R,10aR)-1,4-difluoro-7-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one has a molecular weight of 460.42 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7R,10aR)-1,4-difluoro-7-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one is sourced from PubChem (CID 58950262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).