(4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

C25H24O5S2 — CID 59841024

IUPAC(4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C(=O)OCc3ccc(-c4ccccc4)cc3)c2C1
InChIInChI=1S/C25H24O5S2/c1-25(2)13-19-21(20(26)14-25)24(32(3,28)29)31-22(19)23(27)30-15-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3
InChIKeyDBHLMLVXAIKYOH-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.33
Rot. Bonds5

About (4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

(4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 59841024) has the molecular formula C25H24O5S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is (4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Name(4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID59841024
Molecular FormulaC25H24O5S2
Molecular Weight468.60 g/mol
Exact Mass468.11
IUPAC Name(4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C(=O)OCc3ccc(-c4ccccc4)cc3)c2C1
InChIInChI=1S/C25H24O5S2/c1-25(2)13-19-21(20(26)14-25)24(32(3,28)29)31-22(19)23(27)30-15-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3
InChIKeyDBHLMLVXAIKYOH-UHFFFAOYSA-N
XLogP5.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of (4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (CID 59841024) is (4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for (4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for (4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is CC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C(=O)OCc3ccc(-c4ccccc4)cc3)c2C1.
What is the InChIKey of (4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is DBHLMLVXAIKYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5S2/c1-25(2)13-19-21(20(26)14-25)24(32(3,28)29)31-22(19)23(27)30-15-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3.
What are the key properties of (4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
(4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 59841024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).