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

C29H27F5O3S — CID 58173333

IUPAC(6aS,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[[4-(trifluoromethyl)phenyl]methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESO=S(=O)(CC[C@@H]1CCC[C@@]2(Cc3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ccccc1
InChIInChI=1S/C29H27F5O3S/c30-24-12-13-25(31)27-26(24)28(17-19-8-10-21(11-9-19)29(32,33)34)15-4-5-20(23(28)18-37-27)14-16-38(35,36)22-6-2-1-3-7-22/h1-3,6-13,20,23H,4-5,14-18H2/t20-,23-,28-/m0/s1
InChIKeyHAWBYVBLUBXFGI-GTFGCAHESA-N
MW550.59 g/mol
LogP7.14
Rot. Bonds6

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

(6aS,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[[4-(trifluoromethyl)phenyl]methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 58173333) has the molecular formula C29H27F5O3S and a molecular weight of 550.59 g/mol. Its IUPAC name is (6aS,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[[4-(trifluoromethyl)phenyl]methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aS,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[[4-(trifluoromethyl)phenyl]methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
PubChem CID58173333
Molecular FormulaC29H27F5O3S
Molecular Weight550.59 g/mol
Exact Mass550.16
IUPAC Name(6aS,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[[4-(trifluoromethyl)phenyl]methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESO=S(=O)(CC[C@@H]1CCC[C@@]2(Cc3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ccccc1
InChIInChI=1S/C29H27F5O3S/c30-24-12-13-25(31)27-26(24)28(17-19-8-10-21(11-9-19)29(32,33)34)15-4-5-20(23(28)18-37-27)14-16-38(35,36)22-6-2-1-3-7-22/h1-3,6-13,20,23H,4-5,14-18H2/t20-,23-,28-/m0/s1
InChIKeyHAWBYVBLUBXFGI-GTFGCAHESA-N
XLogP7.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[[4-(trifluoromethyl)phenyl]methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The IUPAC name of (6aS,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[[4-(trifluoromethyl)phenyl]methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (CID 58173333) is (6aS,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[[4-(trifluoromethyl)phenyl]methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.
What is the SMILES notation for (6aS,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[[4-(trifluoromethyl)phenyl]methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The canonical SMILES for (6aS,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[[4-(trifluoromethyl)phenyl]methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is O=S(=O)(CC[C@@H]1CCC[C@@]2(Cc3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ccccc1.
What is the InChIKey of (6aS,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[[4-(trifluoromethyl)phenyl]methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The InChIKey is HAWBYVBLUBXFGI-GTFGCAHESA-N. The full InChI is InChI=1S/C29H27F5O3S/c30-24-12-13-25(31)27-26(24)28(17-19-8-10-21(11-9-19)29(32,33)34)15-4-5-20(23(28)18-37-27)14-16-38(35,36)22-6-2-1-3-7-22/h1-3,6-13,20,23H,4-5,14-18H2/t20-,23-,28-/m0/s1.
What are the key properties of (6aS,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[[4-(trifluoromethyl)phenyl]methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
(6aS,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[[4-(trifluoromethyl)phenyl]methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 550.59 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[[4-(trifluoromethyl)phenyl]methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 58173333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).