methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate

C12H15BrO4S2 — CID 102765821

IUPACmethyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSCCS(C)(=O)=O)c(Br)c1
InChIInChI=1S/C12H15BrO4S2/c1-17-12(14)9-3-4-10(11(13)7-9)8-18-5-6-19(2,15)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyKLCRQQNEWRQZGL-UHFFFAOYSA-N
MW367.29 g/mol
LogP2.51
Rot. Bonds6

About methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate

methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate (PubChem CID 102765821) has the molecular formula C12H15BrO4S2 and a molecular weight of 367.29 g/mol. Its IUPAC name is methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate
PubChem CID102765821
Molecular FormulaC12H15BrO4S2
Molecular Weight367.29 g/mol
Exact Mass365.96
IUPAC Namemethyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSCCS(C)(=O)=O)c(Br)c1
InChIInChI=1S/C12H15BrO4S2/c1-17-12(14)9-3-4-10(11(13)7-9)8-18-5-6-19(2,15)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyKLCRQQNEWRQZGL-UHFFFAOYSA-N
XLogP2.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate
CID 102765689
methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate
CID 102765801
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate
CID 102766352
methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate
CID 102766381
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid
CID 102765720
3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide
CID 102774945
methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate
CID 102765540
methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate
CID 102766873
methyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate
CID 102765942

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate?
The IUPAC name of methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate (CID 102765821) is methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate is COC(=O)c1ccc(CSCCS(C)(=O)=O)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate?
The InChIKey is KLCRQQNEWRQZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4S2/c1-17-12(14)9-3-4-10(11(13)7-9)8-18-5-6-19(2,15)16/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate?
methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate has a molecular weight of 367.29 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate is sourced from PubChem (CID 102765821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).