2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol

C22H21F5O4S — CID 58950048

IUPAC2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]12CC[C@@H](CCO)C[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C22H21F5O4S/c23-17-5-6-18(24)20-19(17)21(9-7-13(8-10-28)11-15(21)12-31-20)32(29,30)16-3-1-14(2-4-16)22(25,26)27/h1-6,13,15,28H,7-12H2/t13-,15+,21-/m0/s1
InChIKeyXFEYIWGMLBBMPC-KUUHDYPXSA-N
MW476.46 g/mol
LogP4.84
Rot. Bonds4

About 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol

2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol (PubChem CID 58950048) has the molecular formula C22H21F5O4S and a molecular weight of 476.46 g/mol. Its IUPAC name is 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol.

Molecular Properties

Compound Name2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol
PubChem CID58950048
Molecular FormulaC22H21F5O4S
Molecular Weight476.46 g/mol
Exact Mass476.11
IUPAC Name2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]12CC[C@@H](CCO)C[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C22H21F5O4S/c23-17-5-6-18(24)20-19(17)21(9-7-13(8-10-28)11-15(21)12-31-20)32(29,30)16-3-1-14(2-4-16)22(25,26)27/h1-6,13,15,28H,7-12H2/t13-,15+,21-/m0/s1
InChIKeyXFEYIWGMLBBMPC-KUUHDYPXSA-N
XLogP4.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol with MolForge

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Related Compounds

(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-[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
[(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane
CID 143514164
(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
(8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 58950306
[(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,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
CID 58950328
(6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 70314424
2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-N-(cyclopropylmethyl)acetamide;2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-N-(2-hydroxyethyl)acetamide;2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-1-piperidin-1-ylethanone;2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-N-propylacetamide;methane
CID 162249471
2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-N-(cyclopropylmethyl)acetamide;2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-N-ethylacetamide;2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-N-ethyl-N-methylacetamide;2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-N-methylacetamide
CID 158766807
N-[[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl]cyclopropanesulfonamide
CID 58950289
[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate
CID 58950437

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol?
The IUPAC name of 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) is 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol.
What is the SMILES notation for 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol?
The canonical SMILES for 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol is O=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]12CC[C@@H](CCO)C[C@@H]1COc1c(F)ccc(F)c12.
What is the InChIKey of 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol?
The InChIKey is XFEYIWGMLBBMPC-KUUHDYPXSA-N. The full InChI is InChI=1S/C22H21F5O4S/c23-17-5-6-18(24)20-19(17)21(9-7-13(8-10-28)11-15(21)12-31-20)32(29,30)16-3-1-14(2-4-16)22(25,26)27/h1-6,13,15,28H,7-12H2/t13-,15+,21-/m0/s1.
What are the key properties of 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol?
2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol has a molecular weight of 476.46 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol is sourced from PubChem (CID 58950048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).