methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate

C13H17BrO5S — CID 102766381

IUPACmethyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate
SMILESCOCCCS(=O)(=O)Cc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C13H17BrO5S/c1-18-6-3-7-20(16,17)9-11-5-4-10(8-12(11)14)13(15)19-2/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyMLZOCMAMNRTMSS-UHFFFAOYSA-N
MW365.25 g/mol
LogP2.19
Rot. Bonds7

About methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate

methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate (PubChem CID 102766381) has the molecular formula C13H17BrO5S and a molecular weight of 365.25 g/mol. Its IUPAC name is methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate
PubChem CID102766381
Molecular FormulaC13H17BrO5S
Molecular Weight365.25 g/mol
Exact Mass364.00
IUPAC Namemethyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate
SMILESCOCCCS(=O)(=O)Cc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C13H17BrO5S/c1-18-6-3-7-20(16,17)9-11-5-4-10(8-12(11)14)13(15)19-2/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyMLZOCMAMNRTMSS-UHFFFAOYSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 52.19
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-(2-methylpropylsulfonylmethyl)benzoate
CID 102766352
methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate
CID 102767151
methyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate
CID 106493670
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 4-(2-methoxyethylsulfonylmethyl)benzoate
CID 43414320
1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone
CID 60776413
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate
CID 102765821
methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate
CID 102765540
methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate
CID 102765689
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate?
The IUPAC name of methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate (CID 102766381) is methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate is COCCCS(=O)(=O)Cc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate?
The InChIKey is MLZOCMAMNRTMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO5S/c1-18-6-3-7-20(16,17)9-11-5-4-10(8-12(11)14)13(15)19-2/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate?
methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate has a molecular weight of 365.25 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate is sourced from PubChem (CID 102766381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).