(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

C21H19F5O5S — CID 58950137

IUPAC(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
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]12CC[C@@H](O)[C@@H](CO)[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C21H19F5O5S/c22-15-5-6-16(23)19-18(15)20(8-7-17(28)13(9-27)14(20)10-31-19)32(29,30)12-3-1-11(2-4-12)21(24,25)26/h1-6,13-14,17,27-28H,7-10H2/t13-,14-,17+,20-/m0/s1
InChIKeyNLOAFNZJTNLBMC-ZEWMMAHBSA-N
MW478.44 g/mol
LogP3.42
Rot. Bonds3

About (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

(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 (PubChem CID 58950137) has the molecular formula C21H19F5O5S and a molecular weight of 478.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58950137
Molecular FormulaC21H19F5O5S
Molecular Weight478.44 g/mol
Exact Mass478.09
IUPAC Name(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
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]12CC[C@@H](O)[C@@H](CO)[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C21H19F5O5S/c22-15-5-6-16(23)19-18(15)20(8-7-17(28)13(9-27)14(20)10-31-19)32(29,30)12-3-1-11(2-4-12)21(24,25)26/h1-6,13-14,17,27-28H,7-10H2/t13-,14-,17+,20-/m0/s1
InChIKeyNLOAFNZJTNLBMC-ZEWMMAHBSA-N
XLogP3.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 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
(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
CID 159787199
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
N-[[(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-hydroxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide
CID 58950077
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
(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
(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
(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,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol
CID 67005784
(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
2-[(1R,2S,4S,7R,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid
CID 58252250
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]12CC[C@@H](O)[C@@H](CO)[C@@H]1COc1c(F)ccc(F)c12.
What is the InChIKey of (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?
The InChIKey is NLOAFNZJTNLBMC-ZEWMMAHBSA-N. The full InChI is InChI=1S/C21H19F5O5S/c22-15-5-6-16(23)19-18(15)20(8-7-17(28)13(9-27)14(20)10-31-19)32(29,30)12-3-1-11(2-4-12)21(24,25)26/h1-6,13-14,17,27-28H,7-10H2/t13-,14-,17+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.44 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58950137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).