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

C24H25F5O5S2 — CID 25165617

IUPAC(6aR,7S,10aS)-7-(2-ethylsulfonylethyl)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESCCS(=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/C24H25F5O5S2/c1-2-35(30,31)13-11-15-4-3-12-23(18(15)14-34-22-20(26)10-9-19(25)21(22)23)36(32,33)17-7-5-16(6-8-17)24(27,28)29/h5-10,15,18H,2-4,11-14H2,1H3/t15-,18-,23-/m0/s1
InChIKeyPITYMENWKFDSNQ-WIRVKHDMSA-N
MW552.58 g/mol
LogP5.29
Rot. Bonds6

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

(6aR,7S,10aS)-7-(2-ethylsulfonylethyl)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 25165617) has the molecular formula C24H25F5O5S2 and a molecular weight of 552.58 g/mol. Its IUPAC name is (6aR,7S,10aS)-7-(2-ethylsulfonylethyl)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aR,7S,10aS)-7-(2-ethylsulfonylethyl)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
PubChem CID25165617
Molecular FormulaC24H25F5O5S2
Molecular Weight552.58 g/mol
Exact Mass552.11
IUPAC Name(6aR,7S,10aS)-7-(2-ethylsulfonylethyl)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESCCS(=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/C24H25F5O5S2/c1-2-35(30,31)13-11-15-4-3-12-23(18(15)14-34-22-20(26)10-9-19(25)21(22)23)36(32,33)17-7-5-16(6-8-17)24(27,28)29/h5-10,15,18H,2-4,11-14H2,1H3/t15-,18-,23-/m0/s1
InChIKeyPITYMENWKFDSNQ-WIRVKHDMSA-N
XLogP5.29
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,7S,10aS)-7-(2-ethylsulfonylethyl)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The IUPAC name of (6aR,7S,10aS)-7-(2-ethylsulfonylethyl)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (CID 25165617) is (6aR,7S,10aS)-7-(2-ethylsulfonylethyl)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.
What is the SMILES notation for (6aR,7S,10aS)-7-(2-ethylsulfonylethyl)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The canonical SMILES for (6aR,7S,10aS)-7-(2-ethylsulfonylethyl)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is CCS(=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)-7-(2-ethylsulfonylethyl)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The InChIKey is PITYMENWKFDSNQ-WIRVKHDMSA-N. The full InChI is InChI=1S/C24H25F5O5S2/c1-2-35(30,31)13-11-15-4-3-12-23(18(15)14-34-22-20(26)10-9-19(25)21(22)23)36(32,33)17-7-5-16(6-8-17)24(27,28)29/h5-10,15,18H,2-4,11-14H2,1H3/t15-,18-,23-/m0/s1.
What are the key properties of (6aR,7S,10aS)-7-(2-ethylsulfonylethyl)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
(6aR,7S,10aS)-7-(2-ethylsulfonylethyl)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 552.58 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7S,10aS)-7-(2-ethylsulfonylethyl)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 25165617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).