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

C36H35FO5S2 — CID 77466054

IUPAC6-(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCc1ccc(S(=O)(=O)C2CC3C(=O)CC(c4ccccc4)C(S(=O)(=O)c4ccc(C)cc4)C3CC2c2ccccc2F)cc1
InChIInChI=1S/C36H35FO5S2/c1-23-12-16-26(17-13-23)43(39,40)35-22-30-32(20-31(35)28-10-6-7-11-33(28)37)36(44(41,42)27-18-14-24(2)15-19-27)29(21-34(30)38)25-8-4-3-5-9-25/h3-19,29-32,35-36H,20-22H2,1-2H3
InChIKeyRDMITMAVDFUXDM-UHFFFAOYSA-N
MW630.80 g/mol
LogP6.99
Rot. Bonds6

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

6-(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (PubChem CID 77466054) has the molecular formula C36H35FO5S2 and a molecular weight of 630.80 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
PubChem CID77466054
Molecular FormulaC36H35FO5S2
Molecular Weight630.80 g/mol
Exact Mass630.19
IUPAC Name6-(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCc1ccc(S(=O)(=O)C2CC3C(=O)CC(c4ccccc4)C(S(=O)(=O)c4ccc(C)cc4)C3CC2c2ccccc2F)cc1
InChIInChI=1S/C36H35FO5S2/c1-23-12-16-26(17-13-23)43(39,40)35-22-30-32(20-31(35)28-10-6-7-11-33(28)37)36(44(41,42)27-18-14-24(2)15-19-27)29(21-34(30)38)25-8-4-3-5-9-25/h3-19,29-32,35-36H,20-22H2,1-2H3
InChIKeyRDMITMAVDFUXDM-UHFFFAOYSA-N
XLogP6.99
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.80
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The IUPAC name of 6-(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (CID 77466054) is 6-(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The canonical SMILES for 6-(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is Cc1ccc(S(=O)(=O)C2CC3C(=O)CC(c4ccccc4)C(S(=O)(=O)c4ccc(C)cc4)C3CC2c2ccccc2F)cc1.
What is the InChIKey of 6-(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The InChIKey is RDMITMAVDFUXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FO5S2/c1-23-12-16-26(17-13-23)43(39,40)35-22-30-32(20-31(35)28-10-6-7-11-33(28)37)36(44(41,42)27-18-14-24(2)15-19-27)29(21-34(30)38)25-8-4-3-5-9-25/h3-19,29-32,35-36H,20-22H2,1-2H3.
What are the key properties of 6-(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
6-(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one has a molecular weight of 630.80 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is sourced from PubChem (CID 77466054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).