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

C19H19BrO5S2 — CID 59841030

IUPAC(3-bromophenyl)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)OCc3cccc(Br)c3)c2C1
InChIInChI=1S/C19H19BrO5S2/c1-19(2)8-13-15(14(21)9-19)18(27(3,23)24)26-16(13)17(22)25-10-11-5-4-6-12(20)7-11/h4-7H,8-10H2,1-3H3
InChIKeyGXLBMBOKMHFJIN-UHFFFAOYSA-N
MW471.39 g/mol
LogP4.43
Rot. Bonds4

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

(3-bromophenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 59841030) has the molecular formula C19H19BrO5S2 and a molecular weight of 471.39 g/mol. Its IUPAC name is (3-bromophenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID59841030
Molecular FormulaC19H19BrO5S2
Molecular Weight471.39 g/mol
Exact Mass469.99
IUPAC Name(3-bromophenyl)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)OCc3cccc(Br)c3)c2C1
InChIInChI=1S/C19H19BrO5S2/c1-19(2)8-13-15(14(21)9-19)18(27(3,23)24)26-16(13)17(22)25-10-11-5-4-6-12(20)7-11/h4-7H,8-10H2,1-3H3
InChIKeyGXLBMBOKMHFJIN-UHFFFAOYSA-N
XLogP4.43
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-bromophenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate with MolForge

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Related Compounds

(4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 59841024
ethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 2820080
(3-bromophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7209518
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536
ethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate
CID 142089021
(3-bromophenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736143
2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720489
(3-bromophenyl)methyl 5-amino-1-benzothiophene-2-carboxylate
CID 63450666
(3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307116
(3-bromophenyl)methyl 3-amino-3-methylbutanoate
CID 82824054
(3-bromophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786444
2-O-[(3-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557828

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of (3-bromophenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (CID 59841030) is (3-bromophenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for (3-bromophenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for (3-bromophenyl)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)OCc3cccc(Br)c3)c2C1.
What is the InChIKey of (3-bromophenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is GXLBMBOKMHFJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO5S2/c1-19(2)8-13-15(14(21)9-19)18(27(3,23)24)26-16(13)17(22)25-10-11-5-4-6-12(20)7-11/h4-7H,8-10H2,1-3H3.
What are the key properties of (3-bromophenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
(3-bromophenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 471.39 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 59841030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).