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

C24H23F5O5S — CID 58950083

IUPACethyl 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]2C1
InChIInChI=1S/C24H23F5O5S/c1-2-33-20(30)12-14-9-10-23(35(31,32)17-5-3-15(4-6-17)24(27,28)29)16(11-14)13-34-22-19(26)8-7-18(25)21(22)23/h3-8,14,16H,2,9-13H2,1H3/t14-,16-,23+/m1/s1
InChIKeyNMZPPHWEJNZNHV-SWHMAYCHSA-N
MW518.50 g/mol
LogP5.41
Rot. Bonds5

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

ethyl 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]acetate (PubChem CID 58950083) has the molecular formula C24H23F5O5S and a molecular weight of 518.50 g/mol. Its IUPAC name is ethyl 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]acetate
PubChem CID58950083
Molecular FormulaC24H23F5O5S
Molecular Weight518.50 g/mol
Exact Mass518.12
IUPAC Nameethyl 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]2C1
InChIInChI=1S/C24H23F5O5S/c1-2-33-20(30)12-14-9-10-23(35(31,32)17-5-3-15(4-6-17)24(27,28)29)16(11-14)13-34-22-19(26)8-7-18(25)21(22)23/h3-8,14,16H,2,9-13H2,1H3/t14-,16-,23+/m1/s1
InChIKeyNMZPPHWEJNZNHV-SWHMAYCHSA-N
XLogP5.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]acetate?
The IUPAC name of ethyl 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]acetate (CID 58950083) is ethyl 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]acetate.
What is the SMILES notation for ethyl 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]acetate?
The canonical SMILES for ethyl 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]acetate is CCOC(=O)C[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]2C1.
What is the InChIKey of ethyl 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]acetate?
The InChIKey is NMZPPHWEJNZNHV-SWHMAYCHSA-N. The full InChI is InChI=1S/C24H23F5O5S/c1-2-33-20(30)12-14-9-10-23(35(31,32)17-5-3-15(4-6-17)24(27,28)29)16(11-14)13-34-22-19(26)8-7-18(25)21(22)23/h3-8,14,16H,2,9-13H2,1H3/t14-,16-,23+/m1/s1.
What are the key properties of ethyl 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]acetate?
ethyl 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]acetate has a molecular weight of 518.50 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]acetate is sourced from PubChem (CID 58950083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).