(3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone

C32H33FO4S2 — CID 23372656

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H33FO4S2/c1-31(2,3)25-16-21(17-26(29(25)35)32(4,5)6)28(34)27-18-24(19-10-14-23(15-11-19)39(7,36)37)30(38-27)20-8-12-22(33)13-9-20/h8-18,35H,1-7H3
InChIKeyWMJNPLOEZMDBHX-UHFFFAOYSA-N
MW564.74 g/mol
LogP8.16
Rot. Bonds5

About (3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone

(3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone (PubChem CID 23372656) has the molecular formula C32H33FO4S2 and a molecular weight of 564.74 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone
PubChem CID23372656
Molecular FormulaC32H33FO4S2
Molecular Weight564.74 g/mol
Exact Mass564.18
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H33FO4S2/c1-31(2,3)25-16-21(17-26(29(25)35)32(4,5)6)28(34)27-18-24(19-10-14-23(15-11-19)39(7,36)37)30(38-27)20-8-12-22(33)13-9-20/h8-18,35H,1-7H3
InChIKeyWMJNPLOEZMDBHX-UHFFFAOYSA-N
XLogP8.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone (CID 23372656) is (3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone is CC(C)(C)c1cc(C(=O)c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)s2)cc(C(C)(C)C)c1O.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone?
The InChIKey is WMJNPLOEZMDBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FO4S2/c1-31(2,3)25-16-21(17-26(29(25)35)32(4,5)6)28(34)27-18-24(19-10-14-23(15-11-19)39(7,36)37)30(38-27)20-8-12-22(33)13-9-20/h8-18,35H,1-7H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone?
(3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone has a molecular weight of 564.74 g/mol, XLogP of 8.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone is sourced from PubChem (CID 23372656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).