3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid

C13H15BrO6S — CID 67726975

IUPAC3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid
SMILESCOCCOCC(=CS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H15BrO6S/c1-19-6-7-20-8-10(13(15)16)9-21(17,18)12-4-2-11(14)3-5-12/h2-5,9H,6-8H2,1H3,(H,15,16)
InChIKeyGKOKJDMZBRAEPG-UHFFFAOYSA-N
MW379.23 g/mol
LogP1.85
Rot. Bonds8

About 3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid

3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid (PubChem CID 67726975) has the molecular formula C13H15BrO6S and a molecular weight of 379.23 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid
PubChem CID67726975
Molecular FormulaC13H15BrO6S
Molecular Weight379.23 g/mol
Exact Mass377.98
IUPAC Name3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid
SMILESCOCCOCC(=CS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H15BrO6S/c1-19-6-7-20-8-10(13(15)16)9-21(17,18)12-4-2-11(14)3-5-12/h2-5,9H,6-8H2,1H3,(H,15,16)
InChIKeyGKOKJDMZBRAEPG-UHFFFAOYSA-N
XLogP1.85
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid
CID 67726952
tert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 67727214
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108570041
1-(4-bromophenyl)sulfonyl-3-methoxypropan-2-one
CID 107508460
4-bromo-N-(2-methoxyethoxy)benzenesulfonamide
CID 82714595
4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 4619228
2-[(4-bromophenyl)sulfonylamino]-N-(3-methoxypropyl)propanamide
CID 2963977
4-bromo-N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 113317285
4-bromo-N-(4-methoxy-2,2-dimethylbutyl)benzenesulfonamide
CID 113434225
1-(4-bromophenyl)-3-(2-methoxyethoxymethyl)urea
CID 108894240
1-(4-bromophenyl)sulfonyl-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 2295277
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(3-methoxypropyl)acetamide
CID 30169579

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid (CID 67726975) is 3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid is COCCOCC(=CS(=O)(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid?
The InChIKey is GKOKJDMZBRAEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO6S/c1-19-6-7-20-8-10(13(15)16)9-21(17,18)12-4-2-11(14)3-5-12/h2-5,9H,6-8H2,1H3,(H,15,16).
What are the key properties of 3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid?
3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid has a molecular weight of 379.23 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid is sourced from PubChem (CID 67726975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).