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

C23H23F5O5S2 — CID 25165995

IUPAC(6aR,7S,10aS)-1,4-difluoro-7-(2-methylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESCS(=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
InChIInChI=1S/C23H23F5O5S2/c1-34(29,30)12-10-14-3-2-11-22(17(14)13-33-21-19(25)9-8-18(24)20(21)22)35(31,32)16-6-4-15(5-7-16)23(26,27)28/h4-9,14,17H,2-3,10-13H2,1H3/t14-,17-,22-/m0/s1
InChIKeyKCCOATMDUQWJPX-JKXTWKSPSA-N
MW538.56 g/mol
LogP4.90
Rot. Bonds5

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

(6aR,7S,10aS)-1,4-difluoro-7-(2-methylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 25165995) has the molecular formula C23H23F5O5S2 and a molecular weight of 538.56 g/mol. Its IUPAC name is (6aR,7S,10aS)-1,4-difluoro-7-(2-methylsulfonylethyl)-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-methylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
PubChem CID25165995
Molecular FormulaC23H23F5O5S2
Molecular Weight538.56 g/mol
Exact Mass538.09
IUPAC Name(6aR,7S,10aS)-1,4-difluoro-7-(2-methylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESCS(=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
InChIInChI=1S/C23H23F5O5S2/c1-34(29,30)12-10-14-3-2-11-22(17(14)13-33-21-19(25)9-8-18(24)20(21)22)35(31,32)16-6-4-15(5-7-16)23(26,27)28/h4-9,14,17H,2-3,10-13H2,1H3/t14-,17-,22-/m0/s1
InChIKeyKCCOATMDUQWJPX-JKXTWKSPSA-N
XLogP4.90
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1R,2S,4R,7R,10S)-12,15-difluoro-4-methyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5lambda6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 46869193
(1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5lambda6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 46890140
(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25138385
4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile
CID 25165012
(4S,4aS,10bS)-10b-(3,4-difluorophenyl)sulfonyl-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25165410
(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25166800
N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide
CID 46871757
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
(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5lambda6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 46871825
(1R,2S,7R,10S)-12,15-difluoro-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5lambda6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 46890098
(1R,2S,7R,10S)-12,15-difluoro-4-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5lambda6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 46890141
N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]ethanesulfonamide
CID 46890989

Frequently Asked Questions

What is the IUPAC name of (6aR,7S,10aS)-1,4-difluoro-7-(2-methylsulfonylethyl)-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-methylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (CID 25165995) is (6aR,7S,10aS)-1,4-difluoro-7-(2-methylsulfonylethyl)-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-methylsulfonylethyl)-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-methylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is CS(=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-methylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The InChIKey is KCCOATMDUQWJPX-JKXTWKSPSA-N. The full InChI is InChI=1S/C23H23F5O5S2/c1-34(29,30)12-10-14-3-2-11-22(17(14)13-33-21-19(25)9-8-18(24)20(21)22)35(31,32)16-6-4-15(5-7-16)23(26,27)28/h4-9,14,17H,2-3,10-13H2,1H3/t14-,17-,22-/m0/s1.
What are the key properties of (6aR,7S,10aS)-1,4-difluoro-7-(2-methylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
(6aR,7S,10aS)-1,4-difluoro-7-(2-methylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 538.56 g/mol, XLogP of 4.90, 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-7-(2-methylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 25165995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).