(Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid

C13H16O6S — CID 67726952

IUPAC(Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid
SMILESCOCCOC/C(=C/S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H16O6S/c1-18-7-8-19-9-11(13(14)15)10-20(16,17)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,14,15)/b11-10-
InChIKeyCKUZLBBNRIEGRZ-KHPPLWFESA-N
MW300.33 g/mol
LogP1.09
Rot. Bonds8

About (Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid

(Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid (PubChem CID 67726952) has the molecular formula C13H16O6S and a molecular weight of 300.33 g/mol. Its IUPAC name is (Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid
PubChem CID67726952
Molecular FormulaC13H16O6S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Name(Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid
SMILESCOCCOC/C(=C/S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H16O6S/c1-18-7-8-19-9-11(13(14)15)10-20(16,17)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,14,15)/b11-10-
InChIKeyCKUZLBBNRIEGRZ-KHPPLWFESA-N
XLogP1.09
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 51.09
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

3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid
CID 67726975
tert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 67727214
(E)-1-(benzenesulfonyl)prop-1-en-2-ol
CID 118410381
[(E,3E)-3-(benzenesulfonylmethylidene)-5-methoxy-1-phenylpent-1-en-2-yl]-tributylstannane
CID 57326464
[(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene
CID 15935898
2-benzylidene-4-methoxybutanoic acid
CID 150039493
2-chloroprop-1-enylsulfonylbenzene
CID 71326207
[(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene
CID 10903050
2-(benzenesulfonyl)ethene-1,1-diamine
CID 21311523
3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid
CID 103409876
sodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate
CID 146277903
2-(benzenesulfonyl)-N-(2-methoxyethyl)propanamide
CID 47119405

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid (CID 67726952) is (Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid is COCCOC/C(=C/S(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid?
The InChIKey is CKUZLBBNRIEGRZ-KHPPLWFESA-N. The full InChI is InChI=1S/C13H16O6S/c1-18-7-8-19-9-11(13(14)15)10-20(16,17)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,14,15)/b11-10-.
What are the key properties of (Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid?
(Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid has a molecular weight of 300.33 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid is sourced from PubChem (CID 67726952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).