methyl 4-bromo-3-ethylsulfinamoylbenzoate

C10H12BrNO3S — CID 155115477

IUPACmethyl 4-bromo-3-ethylsulfinamoylbenzoate
SMILESCCNS(=O)c1cc(C(=O)OC)ccc1Br
InChIInChI=1S/C10H12BrNO3S/c1-3-12-16(14)9-6-7(10(13)15-2)4-5-8(9)11/h4-6,12H,3H2,1-2H3
InChIKeySQJLFBJQDJJLII-UHFFFAOYSA-N
MW306.18 g/mol
LogP1.87
Rot. Bonds4

About methyl 4-bromo-3-ethylsulfinamoylbenzoate

methyl 4-bromo-3-ethylsulfinamoylbenzoate (PubChem CID 155115477) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is methyl 4-bromo-3-ethylsulfinamoylbenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-ethylsulfinamoylbenzoate
PubChem CID155115477
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Namemethyl 4-bromo-3-ethylsulfinamoylbenzoate
SMILESCCNS(=O)c1cc(C(=O)OC)ccc1Br
InChIInChI=1S/C10H12BrNO3S/c1-3-12-16(14)9-6-7(10(13)15-2)4-5-8(9)11/h4-6,12H,3H2,1-2H3
InChIKeySQJLFBJQDJJLII-UHFFFAOYSA-N
XLogP1.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 4-(4-bromophenyl)sulfinyl-3-sulfamoylbenzoate
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methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-ethylsulfinamoylbenzoate?
The IUPAC name of methyl 4-bromo-3-ethylsulfinamoylbenzoate (CID 155115477) is methyl 4-bromo-3-ethylsulfinamoylbenzoate.
What is the SMILES notation for methyl 4-bromo-3-ethylsulfinamoylbenzoate?
The canonical SMILES for methyl 4-bromo-3-ethylsulfinamoylbenzoate is CCNS(=O)c1cc(C(=O)OC)ccc1Br.
What is the InChIKey of methyl 4-bromo-3-ethylsulfinamoylbenzoate?
The InChIKey is SQJLFBJQDJJLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-3-12-16(14)9-6-7(10(13)15-2)4-5-8(9)11/h4-6,12H,3H2,1-2H3.
What are the key properties of methyl 4-bromo-3-ethylsulfinamoylbenzoate?
methyl 4-bromo-3-ethylsulfinamoylbenzoate has a molecular weight of 306.18 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-ethylsulfinamoylbenzoate is sourced from PubChem (CID 155115477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).