2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid

C13H14O7S — CID 58372354

IUPAC2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid
SMILESC=C(C)C(=O)Oc1ccc(C(=O)OCCS(=O)(=O)O)cc1
InChIInChI=1S/C13H14O7S/c1-9(2)12(14)20-11-5-3-10(4-6-11)13(15)19-7-8-21(16,17)18/h3-6H,1,7-8H2,2H3,(H,16,17,18)
InChIKeyLMXNXMIWPXZFPD-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.21
Rot. Bonds6

About 2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid

2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid (PubChem CID 58372354) has the molecular formula C13H14O7S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid
PubChem CID58372354
Molecular FormulaC13H14O7S
Molecular Weight314.32 g/mol
Exact Mass314.05
IUPAC Name2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid
SMILESC=C(C)C(=O)Oc1ccc(C(=O)OCCS(=O)(=O)O)cc1
InChIInChI=1S/C13H14O7S/c1-9(2)12(14)20-11-5-3-10(4-6-11)13(15)19-7-8-21(16,17)18/h3-6H,1,7-8H2,2H3,(H,16,17,18)
InChIKeyLMXNXMIWPXZFPD-UHFFFAOYSA-N
XLogP1.21
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid
CID 170225248
(4-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate
CID 123161825
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
[4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate
CID 160947336
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 130417195
[4-bis[4-(2-methylprop-2-enoyloxy)phenyl]stibanylphenyl] 2-methylprop-2-enoate
CID 172846034

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid (CID 58372354) is 2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid is C=C(C)C(=O)Oc1ccc(C(=O)OCCS(=O)(=O)O)cc1.
What is the InChIKey of 2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid?
The InChIKey is LMXNXMIWPXZFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O7S/c1-9(2)12(14)20-11-5-3-10(4-6-11)13(15)19-7-8-21(16,17)18/h3-6H,1,7-8H2,2H3,(H,16,17,18).
What are the key properties of 2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid?
2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid has a molecular weight of 314.32 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 58372354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).