[4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid

C24H28O4S — CID 174373567

IUPAC[4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid
SMILESCCC1(C)OC(c2ccc(CS(=O)O)cc2)=C(c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C24H28O4S/c1-6-24(5)22(25)20(17-11-13-19(14-12-17)23(2,3)4)21(28-24)18-9-7-16(8-10-18)15-29(26)27/h7-14H,6,15H2,1-5H3,(H,26,27)
InChIKeyMTLXVMKKKIKYQY-UHFFFAOYSA-N
MW412.55 g/mol
LogP5.34
Rot. Bonds5

About [4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid

[4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid (PubChem CID 174373567) has the molecular formula C24H28O4S and a molecular weight of 412.55 g/mol. Its IUPAC name is [4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid
PubChem CID174373567
Molecular FormulaC24H28O4S
Molecular Weight412.55 g/mol
Exact Mass412.17
IUPAC Name[4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid
SMILESCCC1(C)OC(c2ccc(CS(=O)O)cc2)=C(c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C24H28O4S/c1-6-24(5)22(25)20(17-11-13-19(14-12-17)23(2,3)4)21(28-24)18-9-7-16(8-10-18)15-29(26)27/h7-14H,6,15H2,1-5H3,(H,26,27)
InChIKeyMTLXVMKKKIKYQY-UHFFFAOYSA-N
XLogP5.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid (CID 174373567) is [4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid is CCC1(C)OC(c2ccc(CS(=O)O)cc2)=C(c2ccc(C(C)(C)C)cc2)C1=O.
What is the InChIKey of [4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid?
The InChIKey is MTLXVMKKKIKYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4S/c1-6-24(5)22(25)20(17-11-13-19(14-12-17)23(2,3)4)21(28-24)18-9-7-16(8-10-18)15-29(26)27/h7-14H,6,15H2,1-5H3,(H,26,27).
What are the key properties of [4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid?
[4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid has a molecular weight of 412.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174373567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).