4-[1,3-difluoro-2-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol

C36H40F2O4S — CID 70875086

IUPAC4-[1,3-difluoro-2-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol
SMILESCCC(C)(CC)c1ccc(S(=O)(=O)c2ccc(C(C)(C)Oc3ccc(C(CF)(CF)c4ccc(O)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H40F2O4S/c1-6-35(5,7-2)27-14-22-33(23-15-27)43(40,41)32-20-12-26(13-21-32)34(3,4)42-31-18-10-29(11-19-31)36(24-37,25-38)28-8-16-30(39)17-9-28/h8-23,39H,6-7,24-25H2,1-5H3
InChIKeyRMBIALPASANIFV-UHFFFAOYSA-N
MW606.78 g/mol
LogP8.84
Rot. Bonds12

About 4-[1,3-difluoro-2-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol

4-[1,3-difluoro-2-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol (PubChem CID 70875086) has the molecular formula C36H40F2O4S and a molecular weight of 606.78 g/mol. Its IUPAC name is 4-[1,3-difluoro-2-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol.

Molecular Properties

Compound Name4-[1,3-difluoro-2-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol
PubChem CID70875086
Molecular FormulaC36H40F2O4S
Molecular Weight606.78 g/mol
Exact Mass606.26
IUPAC Name4-[1,3-difluoro-2-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol
SMILESCCC(C)(CC)c1ccc(S(=O)(=O)c2ccc(C(C)(C)Oc3ccc(C(CF)(CF)c4ccc(O)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H40F2O4S/c1-6-35(5,7-2)27-14-22-33(23-15-27)43(40,41)32-20-12-26(13-21-32)34(3,4)42-31-18-10-29(11-19-31)36(24-37,25-38)28-8-16-30(39)17-9-28/h8-23,39H,6-7,24-25H2,1-5H3
InChIKeyRMBIALPASANIFV-UHFFFAOYSA-N
XLogP8.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.78
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-difluoro-2-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol?
The IUPAC name of 4-[1,3-difluoro-2-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol (CID 70875086) is 4-[1,3-difluoro-2-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol.
What is the SMILES notation for 4-[1,3-difluoro-2-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol?
The canonical SMILES for 4-[1,3-difluoro-2-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol is CCC(C)(CC)c1ccc(S(=O)(=O)c2ccc(C(C)(C)Oc3ccc(C(CF)(CF)c4ccc(O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[1,3-difluoro-2-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol?
The InChIKey is RMBIALPASANIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2O4S/c1-6-35(5,7-2)27-14-22-33(23-15-27)43(40,41)32-20-12-26(13-21-32)34(3,4)42-31-18-10-29(11-19-31)36(24-37,25-38)28-8-16-30(39)17-9-28/h8-23,39H,6-7,24-25H2,1-5H3.
What are the key properties of 4-[1,3-difluoro-2-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol?
4-[1,3-difluoro-2-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol has a molecular weight of 606.78 g/mol, XLogP of 8.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-difluoro-2-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol is sourced from PubChem (CID 70875086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).