3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid;3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenoxy)sulfinylphenoxy]phenyl]butanoic acid

C63H56F6O10S — CID 54392647

About 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid;3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenoxy)sulfinylphenoxy]phenyl]butanoic acid

3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid;3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenoxy)sulfinylphenoxy]phenyl]butanoic acid (PubChem CID 54392647) has the molecular formula C63H56F6O10S and a molecular weight of 1119.19 g/mol. Its IUPAC name is 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid;3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenoxy)sulfinylphenoxy]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid;3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenoxy)sulfinylphenoxy]phenyl]butanoic acid
• PubChem CID: 54392647
• Molecular Formula: C63H56F6O10S
• Molecular Weight: 1119.19 g/mol
• Exact Mass: 1118.35
• IUPAC Name: 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid;3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenoxy)sulfinylphenoxy]phenyl]butanoic acid
• SMILES: COc1ccc(C(C)(CC(=O)O)c2ccc(Oc3ccc(C(c4ccc(C)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.COc1ccc(C(C)(CC(=O)O)c2ccc(Oc3ccc(S(=O)Oc4ccc(C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C33H28F6O4.C30H28O6S/c1-21-4-6-24(7-5-21)31(32(34,35)36,33(37,38)39)25-12-18-28(19-13-25)43-27-16-10-23(11-17-27)30(2,20-29(40)41)22-8-14-26(42-3)15-9-22;1-21-4-10-27(11-5-21)36-37(33)28-18-16-26(17-19-28)35-25-14-8-23(9-15-25)30(2,20-29(31)32)22-6-12-24(34-3)13-7-22/h4-19H,20H2,1-3H3,(H,40,41);4-19H,20H2,1-3H3,(H,31,32)
• InChIKey: VHTDAFFTVUNVGN-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.19
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid;3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenoxy)sulfinylphenoxy]phenyl]butanoic acid?

The IUPAC name of 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid;3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenoxy)sulfinylphenoxy]phenyl]butanoic acid (CID 54392647) is 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid;3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenoxy)sulfinylphenoxy]phenyl]butanoic acid.

What is the SMILES notation for 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid;3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenoxy)sulfinylphenoxy]phenyl]butanoic acid?

The canonical SMILES for 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid;3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenoxy)sulfinylphenoxy]phenyl]butanoic acid is COc1ccc(C(C)(CC(=O)O)c2ccc(Oc3ccc(C(c4ccc(C)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.COc1ccc(C(C)(CC(=O)O)c2ccc(Oc3ccc(S(=O)Oc4ccc(C)cc4)cc3)cc2)cc1.

What is the InChIKey of 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid;3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenoxy)sulfinylphenoxy]phenyl]butanoic acid?

The InChIKey is VHTDAFFTVUNVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F6O4.C30H28O6S/c1-21-4-6-24(7-5-21)31(32(34,35)36,33(37,38)39)25-12-18-28(19-13-25)43-27-16-10-23(11-17-27)30(2,20-29(40)41)22-8-14-26(42-3)15-9-22;1-21-4-10-27(11-5-21)36-37(33)28-18-16-26(17-19-28)35-25-14-8-23(9-15-25)30(2,20-29(31)32)22-6-12-24(34-3)13-7-22/h4-19H,20H2,1-3H3,(H,40,41);4-19H,20H2,1-3H3,(H,31,32).

What are the key properties of 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid;3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenoxy)sulfinylphenoxy]phenyl]butanoic acid?

3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid;3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenoxy)sulfinylphenoxy]phenyl]butanoic acid has a molecular weight of 1119.19 g/mol, XLogP of 15.67, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-3-(4-methoxyphenyl)butanoic acid;3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenoxy)sulfinylphenoxy]phenyl]butanoic acid is sourced from PubChem (CID 54392647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).