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

C14H17BrO5S — CID 106726652

IUPAC(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
SMILESCCCS(=O)(=O)CCOc1c(Br)cccc1/C=C/C(=O)O
InChIInChI=1S/C14H17BrO5S/c1-2-9-21(18,19)10-8-20-14-11(6-7-13(16)17)4-3-5-12(14)15/h3-7H,2,8-10H2,1H3,(H,16,17)/b7-6+
InChIKeyAYXJDFVJIFIDLP-VOTSOKGWSA-N
MW377.26 g/mol
LogP2.75
Rot. Bonds8

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

(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid (PubChem CID 106726652) has the molecular formula C14H17BrO5S and a molecular weight of 377.26 g/mol. Its IUPAC name is (E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
PubChem CID106726652
Molecular FormulaC14H17BrO5S
Molecular Weight377.26 g/mol
Exact Mass376.00
IUPAC Name(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
SMILESCCCS(=O)(=O)CCOc1c(Br)cccc1/C=C/C(=O)O
InChIInChI=1S/C14H17BrO5S/c1-2-9-21(18,19)10-8-20-14-11(6-7-13(16)17)4-3-5-12(14)15/h3-7H,2,8-10H2,1H3,(H,16,17)/b7-6+
InChIKeyAYXJDFVJIFIDLP-VOTSOKGWSA-N
XLogP2.75
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 52.75
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

3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79620456
(E)-3-[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614308
(E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614390
3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76899316
3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76933375
(E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003833
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 43807972
3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 79621059
3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76899357

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid (CID 106726652) is (E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid is CCCS(=O)(=O)CCOc1c(Br)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is AYXJDFVJIFIDLP-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H17BrO5S/c1-2-9-21(18,19)10-8-20-14-11(6-7-13(16)17)4-3-5-12(14)15/h3-7H,2,8-10H2,1H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 377.26 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 106726652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).