methyl 4-(4-bromophenyl)sulfinyl-3-sulfamoylbenzoate

C14H12BrNO5S2 — CID 23546058

IUPACmethyl 4-(4-bromophenyl)sulfinyl-3-sulfamoylbenzoate
SMILESCOC(=O)c1ccc(S(=O)c2ccc(Br)cc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H12BrNO5S2/c1-21-14(17)9-2-7-12(13(8-9)23(16,19)20)22(18)11-5-3-10(15)4-6-11/h2-8H,1H3,(H2,16,19,20)
InChIKeyWLJLAJDPFBZEIC-UHFFFAOYSA-N
MW418.29 g/mol
LogP2.05
Rot. Bonds4

About methyl 4-(4-bromophenyl)sulfinyl-3-sulfamoylbenzoate

methyl 4-(4-bromophenyl)sulfinyl-3-sulfamoylbenzoate (PubChem CID 23546058) has the molecular formula C14H12BrNO5S2 and a molecular weight of 418.29 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)sulfinyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)sulfinyl-3-sulfamoylbenzoate
PubChem CID23546058
Molecular FormulaC14H12BrNO5S2
Molecular Weight418.29 g/mol
Exact Mass416.93
IUPAC Namemethyl 4-(4-bromophenyl)sulfinyl-3-sulfamoylbenzoate
SMILESCOC(=O)c1ccc(S(=O)c2ccc(Br)cc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H12BrNO5S2/c1-21-14(17)9-2-7-12(13(8-9)23(16,19)20)22(18)11-5-3-10(15)4-6-11/h2-8H,1H3,(H2,16,19,20)
InChIKeyWLJLAJDPFBZEIC-UHFFFAOYSA-N
XLogP2.05
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate
CID 26951548
methyl 4-bromo-3-ethylsulfinamoylbenzoate
CID 155115477
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate
CID 32940063
dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate
CID 55352617
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
bromobenzene;methyl benzoate
CID 175243928
methyl 4-methylsulfinylbenzoate
CID 14089753
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride
CID 119988077
methyl 4-bromo-3-methylsulfonylbenzoate;methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate
CID 160652663
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)sulfinyl-3-sulfamoylbenzoate?
The IUPAC name of methyl 4-(4-bromophenyl)sulfinyl-3-sulfamoylbenzoate (CID 23546058) is methyl 4-(4-bromophenyl)sulfinyl-3-sulfamoylbenzoate.
What is the SMILES notation for methyl 4-(4-bromophenyl)sulfinyl-3-sulfamoylbenzoate?
The canonical SMILES for methyl 4-(4-bromophenyl)sulfinyl-3-sulfamoylbenzoate is COC(=O)c1ccc(S(=O)c2ccc(Br)cc2)c(S(N)(=O)=O)c1.
What is the InChIKey of methyl 4-(4-bromophenyl)sulfinyl-3-sulfamoylbenzoate?
The InChIKey is WLJLAJDPFBZEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO5S2/c1-21-14(17)9-2-7-12(13(8-9)23(16,19)20)22(18)11-5-3-10(15)4-6-11/h2-8H,1H3,(H2,16,19,20).
What are the key properties of methyl 4-(4-bromophenyl)sulfinyl-3-sulfamoylbenzoate?
methyl 4-(4-bromophenyl)sulfinyl-3-sulfamoylbenzoate has a molecular weight of 418.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)sulfinyl-3-sulfamoylbenzoate is sourced from PubChem (CID 23546058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).