(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid

C13H15BrO5S — CID 43807972

IUPAC(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
SMILESCCS(=O)(=O)CCOc1ccc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C13H15BrO5S/c1-2-20(17,18)8-7-19-12-5-4-11(14)9-10(12)3-6-13(15)16/h3-6,9H,2,7-8H2,1H3,(H,15,16)/b6-3+
InChIKeyXOQJRVOGVGGMPI-ZZXKWVIFSA-N
MW363.23 g/mol
LogP2.36
Rot. Bonds7

About (E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid

(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid (PubChem CID 43807972) has the molecular formula C13H15BrO5S and a molecular weight of 363.23 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
PubChem CID43807972
Molecular FormulaC13H15BrO5S
Molecular Weight363.23 g/mol
Exact Mass361.98
IUPAC Name(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
SMILESCCS(=O)(=O)CCOc1ccc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C13H15BrO5S/c1-2-20(17,18)8-7-19-12-5-4-11(14)9-10(12)3-6-13(15)16/h3-6,9H,2,7-8H2,1H3,(H,15,16)/b6-3+
InChIKeyXOQJRVOGVGGMPI-ZZXKWVIFSA-N
XLogP2.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 77058113
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(E)-3-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
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(E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
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(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29018109
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(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
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CID 77063029
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(E)-3-[5-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
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3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid
CID 77020753

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid (CID 43807972) is (E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid is CCS(=O)(=O)CCOc1ccc(Br)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is XOQJRVOGVGGMPI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H15BrO5S/c1-2-20(17,18)8-7-19-12-5-4-11(14)9-10(12)3-6-13(15)16/h3-6,9H,2,7-8H2,1H3,(H,15,16)/b6-3+.
What are the key properties of (E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid?
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 363.23 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 43807972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).