4-(5-fluoro-2-methoxyphenyl)-1-[2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]-2-(trifluoromethyl)benzene

C40H26F8O4S — CID 141174365

IUPAC4-(5-fluoro-2-methoxyphenyl)-1-[2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]-2-(trifluoromethyl)benzene
SMILESCOc1ccc(F)cc1-c1ccc(-c2ccccc2S(=O)(=O)c2ccccc2-c2ccc(-c3cc(F)ccc3OC)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C40H26F8O4S/c1-51-35-17-13-25(41)21-31(35)23-11-15-27(33(19-23)39(43,44)45)29-7-3-5-9-37(29)53(49,50)38-10-6-4-8-30(38)28-16-12-24(20-34(28)40(46,47)48)32-22-26(42)14-18-36(32)52-2/h3-22H,1-2H3
InChIKeyBTKYQZQTVQEIRC-UHFFFAOYSA-N
MW754.70 g/mol
LogP11.52
Rot. Bonds8

About 4-(5-fluoro-2-methoxyphenyl)-1-[2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]-2-(trifluoromethyl)benzene

4-(5-fluoro-2-methoxyphenyl)-1-[2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]-2-(trifluoromethyl)benzene (PubChem CID 141174365) has the molecular formula C40H26F8O4S and a molecular weight of 754.70 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-1-[2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-1-[2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]-2-(trifluoromethyl)benzene
PubChem CID141174365
Molecular FormulaC40H26F8O4S
Molecular Weight754.70 g/mol
Exact Mass754.14
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-1-[2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]-2-(trifluoromethyl)benzene
SMILESCOc1ccc(F)cc1-c1ccc(-c2ccccc2S(=O)(=O)c2ccccc2-c2ccc(-c3cc(F)ccc3OC)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C40H26F8O4S/c1-51-35-17-13-25(41)21-31(35)23-11-15-27(33(19-23)39(43,44)45)29-7-3-5-9-37(29)53(49,50)38-10-6-4-8-30(38)28-16-12-24(20-34(28)40(46,47)48)32-22-26(42)14-18-36(32)52-2/h3-22H,1-2H3
InChIKeyBTKYQZQTVQEIRC-UHFFFAOYSA-N
XLogP11.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.70
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-1-[2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-1-[2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]-2-(trifluoromethyl)benzene (CID 141174365) is 4-(5-fluoro-2-methoxyphenyl)-1-[2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-1-[2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-1-[2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]-2-(trifluoromethyl)benzene is COc1ccc(F)cc1-c1ccc(-c2ccccc2S(=O)(=O)c2ccccc2-c2ccc(-c3cc(F)ccc3OC)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-1-[2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]-2-(trifluoromethyl)benzene?
The InChIKey is BTKYQZQTVQEIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26F8O4S/c1-51-35-17-13-25(41)21-31(35)23-11-15-27(33(19-23)39(43,44)45)29-7-3-5-9-37(29)53(49,50)38-10-6-4-8-30(38)28-16-12-24(20-34(28)40(46,47)48)32-22-26(42)14-18-36(32)52-2/h3-22H,1-2H3.
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-1-[2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]-2-(trifluoromethyl)benzene?
4-(5-fluoro-2-methoxyphenyl)-1-[2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]-2-(trifluoromethyl)benzene has a molecular weight of 754.70 g/mol, XLogP of 11.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-1-[2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 141174365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).