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

C24H24F5NO5S2 — CID 46891297

IUPAC2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CCCN1C[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C24H24F5NO5S2/c25-19-8-9-20(26)22-21(19)23(37(33,34)17-6-4-16(5-7-17)24(27,28)29)10-1-3-15(18(23)14-35-22)13-30-11-2-12-36(30,31)32/h4-9,15,18H,1-3,10-14H2/t15-,18-,23-/m0/s1
InChIKeyOHXCLBVZKIOYOG-WIRVKHDMSA-N
MW565.58 g/mol
LogP4.50
Rot. Bonds4

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

2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 46891297) has the molecular formula C24H24F5NO5S2 and a molecular weight of 565.58 g/mol. Its IUPAC name is 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID46891297
Molecular FormulaC24H24F5NO5S2
Molecular Weight565.58 g/mol
Exact Mass565.10
IUPAC Name2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CCCN1C[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C24H24F5NO5S2/c25-19-8-9-20(26)22-21(19)23(37(33,34)17-6-4-16(5-7-17)24(27,28)29)10-1-3-15(18(23)14-35-22)13-30-11-2-12-36(30,31)32/h4-9,15,18H,1-3,10-14H2/t15-,18-,23-/m0/s1
InChIKeyOHXCLBVZKIOYOG-WIRVKHDMSA-N
XLogP4.50
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,2-thiazolidine 1,1-dioxide (CID 46891297) is 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,2-thiazolidine 1,1-dioxide is O=S1(=O)CCCN1C[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 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is OHXCLBVZKIOYOG-WIRVKHDMSA-N. The full InChI is InChI=1S/C24H24F5NO5S2/c25-19-8-9-20(26)22-21(19)23(37(33,34)17-6-4-16(5-7-17)24(27,28)29)10-1-3-15(18(23)14-35-22)13-30-11-2-12-36(30,31)32/h4-9,15,18H,1-3,10-14H2/t15-,18-,23-/m0/s1.
What are the key properties of 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 565.58 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 46891297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).