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

C28H25F5O5S2 — CID 25166193

IUPAC(6aR,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESO=S(=O)(CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ccccc1
InChIInChI=1S/C28H25F5O5S2/c29-23-12-13-24(30)26-25(23)27(40(36,37)21-10-8-19(9-11-21)28(31,32)33)15-4-5-18(22(27)17-38-26)14-16-39(34,35)20-6-2-1-3-7-20/h1-3,6-13,18,22H,4-5,14-17H2/t18-,22-,27-/m0/s1
InChIKeyPBFUTUYCYRCOSK-PUIUQNQWSA-N
MW600.63 g/mol
LogP6.33
Rot. Bonds6

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

(6aR,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 25166193) has the molecular formula C28H25F5O5S2 and a molecular weight of 600.63 g/mol. Its IUPAC name is (6aR,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-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-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
PubChem CID25166193
Molecular FormulaC28H25F5O5S2
Molecular Weight600.63 g/mol
Exact Mass600.11
IUPAC Name(6aR,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESO=S(=O)(CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ccccc1
InChIInChI=1S/C28H25F5O5S2/c29-23-12-13-24(30)26-25(23)27(40(36,37)21-10-8-19(9-11-21)28(31,32)33)15-4-5-18(22(27)17-38-26)14-16-39(34,35)20-6-2-1-3-7-20/h1-3,6-13,18,22H,4-5,14-17H2/t18-,22-,27-/m0/s1
InChIKeyPBFUTUYCYRCOSK-PUIUQNQWSA-N
XLogP6.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-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-(benzenesulfonyl)ethyl]-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-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (CID 25166193) is (6aR,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-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-(benzenesulfonyl)ethyl]-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-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is O=S(=O)(CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ccccc1.
What is the InChIKey of (6aR,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The InChIKey is PBFUTUYCYRCOSK-PUIUQNQWSA-N. The full InChI is InChI=1S/C28H25F5O5S2/c29-23-12-13-24(30)26-25(23)27(40(36,37)21-10-8-19(9-11-21)28(31,32)33)15-4-5-18(22(27)17-38-26)14-16-39(34,35)20-6-2-1-3-7-20/h1-3,6-13,18,22H,4-5,14-17H2/t18-,22-,27-/m0/s1.
What are the key properties of (6aR,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
(6aR,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 600.63 g/mol, XLogP of 6.33, 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-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 25166193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).