2-(3,5-ditert-butyl-4-methoxyphenyl)sulfinylcyclopent-2-en-1-one

C20H28O3S — CID 85207218

IUPAC2-(3,5-ditert-butyl-4-methoxyphenyl)sulfinylcyclopent-2-en-1-one
SMILESCOc1c(C(C)(C)C)cc(S(=O)C2=CCCC2=O)cc1C(C)(C)C
InChIInChI=1S/C20H28O3S/c1-19(2,3)14-11-13(24(22)17-10-8-9-16(17)21)12-15(18(14)23-7)20(4,5)6/h10-12H,8-9H2,1-7H3
InChIKeyOPZCMXUFMRZHGR-UHFFFAOYSA-N
MW348.51 g/mol
LogP4.64
Rot. Bonds3

About 2-(3,5-ditert-butyl-4-methoxyphenyl)sulfinylcyclopent-2-en-1-one

2-(3,5-ditert-butyl-4-methoxyphenyl)sulfinylcyclopent-2-en-1-one (PubChem CID 85207218) has the molecular formula C20H28O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-methoxyphenyl)sulfinylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-methoxyphenyl)sulfinylcyclopent-2-en-1-one
PubChem CID85207218
Molecular FormulaC20H28O3S
Molecular Weight348.51 g/mol
Exact Mass348.18
IUPAC Name2-(3,5-ditert-butyl-4-methoxyphenyl)sulfinylcyclopent-2-en-1-one
SMILESCOc1c(C(C)(C)C)cc(S(=O)C2=CCCC2=O)cc1C(C)(C)C
InChIInChI=1S/C20H28O3S/c1-19(2,3)14-11-13(24(22)17-10-8-9-16(17)21)12-15(18(14)23-7)20(4,5)6/h10-12H,8-9H2,1-7H3
InChIKeyOPZCMXUFMRZHGR-UHFFFAOYSA-N
XLogP4.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-methoxyphenyl)sulfinylcyclopent-2-en-1-one?
The IUPAC name of 2-(3,5-ditert-butyl-4-methoxyphenyl)sulfinylcyclopent-2-en-1-one (CID 85207218) is 2-(3,5-ditert-butyl-4-methoxyphenyl)sulfinylcyclopent-2-en-1-one.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-methoxyphenyl)sulfinylcyclopent-2-en-1-one?
The canonical SMILES for 2-(3,5-ditert-butyl-4-methoxyphenyl)sulfinylcyclopent-2-en-1-one is COc1c(C(C)(C)C)cc(S(=O)C2=CCCC2=O)cc1C(C)(C)C.
What is the InChIKey of 2-(3,5-ditert-butyl-4-methoxyphenyl)sulfinylcyclopent-2-en-1-one?
The InChIKey is OPZCMXUFMRZHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3S/c1-19(2,3)14-11-13(24(22)17-10-8-9-16(17)21)12-15(18(14)23-7)20(4,5)6/h10-12H,8-9H2,1-7H3.
What are the key properties of 2-(3,5-ditert-butyl-4-methoxyphenyl)sulfinylcyclopent-2-en-1-one?
2-(3,5-ditert-butyl-4-methoxyphenyl)sulfinylcyclopent-2-en-1-one has a molecular weight of 348.51 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-methoxyphenyl)sulfinylcyclopent-2-en-1-one is sourced from PubChem (CID 85207218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).