(6aR,7S)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one

C28H23F5O6S2 — CID 58950096

IUPAC(6aR,7S)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one
SMILESO=C1CCC2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]2[C@@H]1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H23F5O6S2/c29-22-10-11-23(30)26-25(22)27(41(37,38)19-8-6-17(7-9-19)28(31,32)33)14-12-24(34)20(21(27)16-39-26)13-15-40(35,36)18-4-2-1-3-5-18/h1-11,20-21H,12-16H2/t20-,21-,27?/m0/s1
InChIKeyDZWIOHVRBWNOHH-XSVUGYHLSA-N
MW614.61 g/mol
LogP5.50
Rot. Bonds6

About (6aR,7S)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one

(6aR,7S)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one (PubChem CID 58950096) has the molecular formula C28H23F5O6S2 and a molecular weight of 614.61 g/mol. Its IUPAC name is (6aR,7S)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one.

Molecular Properties

Compound Name(6aR,7S)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one
PubChem CID58950096
Molecular FormulaC28H23F5O6S2
Molecular Weight614.61 g/mol
Exact Mass614.09
IUPAC Name(6aR,7S)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one
SMILESO=C1CCC2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]2[C@@H]1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H23F5O6S2/c29-22-10-11-23(30)26-25(22)27(41(37,38)19-8-6-17(7-9-19)28(31,32)33)14-12-24(34)20(21(27)16-39-26)13-15-40(35,36)18-4-2-1-3-5-18/h1-11,20-21H,12-16H2/t20-,21-,27?/m0/s1
InChIKeyDZWIOHVRBWNOHH-XSVUGYHLSA-N
XLogP5.50
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.61
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6aR,7S)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one?
The IUPAC name of (6aR,7S)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one (CID 58950096) is (6aR,7S)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one.
What is the SMILES notation for (6aR,7S)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one?
The canonical SMILES for (6aR,7S)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one is O=C1CCC2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]2[C@@H]1CCS(=O)(=O)c1ccccc1.
What is the InChIKey of (6aR,7S)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one?
The InChIKey is DZWIOHVRBWNOHH-XSVUGYHLSA-N. The full InChI is InChI=1S/C28H23F5O6S2/c29-22-10-11-23(30)26-25(22)27(41(37,38)19-8-6-17(7-9-19)28(31,32)33)14-12-24(34)20(21(27)16-39-26)13-15-40(35,36)18-4-2-1-3-5-18/h1-11,20-21H,12-16H2/t20-,21-,27?/m0/s1.
What are the key properties of (6aR,7S)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one?
(6aR,7S)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one has a molecular weight of 614.61 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7S)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one is sourced from PubChem (CID 58950096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).