3,6-bis(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

C36H34F2O5S2 — CID 77466066

IUPAC3,6-bis(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCc1ccc(S(=O)(=O)C2CC3C(=O)CC(c4ccccc4F)C(S(=O)(=O)c4ccc(C)cc4)C3CC2c2ccccc2F)cc1
InChIInChI=1S/C36H34F2O5S2/c1-22-11-15-24(16-12-22)44(40,41)35-21-28-30(19-29(35)26-7-3-5-9-32(26)37)36(45(42,43)25-17-13-23(2)14-18-25)31(20-34(28)39)27-8-4-6-10-33(27)38/h3-18,28-31,35-36H,19-21H2,1-2H3
InChIKeyNODYPRCLTQJXEE-UHFFFAOYSA-N
MW648.79 g/mol
LogP7.13
Rot. Bonds6

About 3,6-bis(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

3,6-bis(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (PubChem CID 77466066) has the molecular formula C36H34F2O5S2 and a molecular weight of 648.79 g/mol. Its IUPAC name is 3,6-bis(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name3,6-bis(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
PubChem CID77466066
Molecular FormulaC36H34F2O5S2
Molecular Weight648.79 g/mol
Exact Mass648.18
IUPAC Name3,6-bis(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCc1ccc(S(=O)(=O)C2CC3C(=O)CC(c4ccccc4F)C(S(=O)(=O)c4ccc(C)cc4)C3CC2c2ccccc2F)cc1
InChIInChI=1S/C36H34F2O5S2/c1-22-11-15-24(16-12-22)44(40,41)35-21-28-30(19-29(35)26-7-3-5-9-32(26)37)36(45(42,43)25-17-13-23(2)14-18-25)31(20-34(28)39)27-8-4-6-10-33(27)38/h3-18,28-31,35-36H,19-21H2,1-2H3
InChIKeyNODYPRCLTQJXEE-UHFFFAOYSA-N
XLogP7.13
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The IUPAC name of 3,6-bis(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (CID 77466066) is 3,6-bis(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.
What is the SMILES notation for 3,6-bis(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The canonical SMILES for 3,6-bis(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is Cc1ccc(S(=O)(=O)C2CC3C(=O)CC(c4ccccc4F)C(S(=O)(=O)c4ccc(C)cc4)C3CC2c2ccccc2F)cc1.
What is the InChIKey of 3,6-bis(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The InChIKey is NODYPRCLTQJXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2O5S2/c1-22-11-15-24(16-12-22)44(40,41)35-21-28-30(19-29(35)26-7-3-5-9-32(26)37)36(45(42,43)25-17-13-23(2)14-18-25)31(20-34(28)39)27-8-4-6-10-33(27)38/h3-18,28-31,35-36H,19-21H2,1-2H3.
What are the key properties of 3,6-bis(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
3,6-bis(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one has a molecular weight of 648.79 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is sourced from PubChem (CID 77466066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).