prop-2-enyl 2-sulfooxybenzoate

C10H10O6S — CID 175173068

IUPACprop-2-enyl 2-sulfooxybenzoate
SMILESC=CCOC(=O)c1ccccc1OS(=O)(=O)O
InChIInChI=1S/C10H10O6S/c1-2-7-15-10(11)8-5-3-4-6-9(8)16-17(12,13)14/h2-6H,1,7H2,(H,12,13,14)
InChIKeyBMJCAEYXQUTPJO-UHFFFAOYSA-N
MW258.25 g/mol
LogP1.21
Rot. Bonds5

About prop-2-enyl 2-sulfooxybenzoate

prop-2-enyl 2-sulfooxybenzoate (PubChem CID 175173068) has the molecular formula C10H10O6S and a molecular weight of 258.25 g/mol. Its IUPAC name is prop-2-enyl 2-sulfooxybenzoate.

Molecular Properties

Compound Nameprop-2-enyl 2-sulfooxybenzoate
PubChem CID175173068
Molecular FormulaC10H10O6S
Molecular Weight258.25 g/mol
Exact Mass258.02
IUPAC Nameprop-2-enyl 2-sulfooxybenzoate
SMILESC=CCOC(=O)c1ccccc1OS(=O)(=O)O
InChIInChI=1S/C10H10O6S/c1-2-7-15-10(11)8-5-3-4-6-9(8)16-17(12,13)14/h2-6H,1,7H2,(H,12,13,14)
InChIKeyBMJCAEYXQUTPJO-UHFFFAOYSA-N
XLogP1.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
prop-2-enyl 2-carboxyoxybenzoate
CID 68885826
bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea
CID 174812366
sodium 2-prop-2-enoxycarbonylphenolate
CID 66916174
2-sulfooxybenzoic acid;sulfuric acid
CID 68615389
formic acid;2-sulfooxybenzoic acid
CID 175322032
bis(prop-2-enyl) benzene-1,2-dicarboxylate;prop-2-enylbenzene
CID 70559251
prop-2-enyl 2-hydroxy-3-methoxybenzoate
CID 142667265
2-prop-2-enoxybenzenecarboperoxoic acid
CID 88627610
1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate
CID 12031226
ethoxyethane;prop-2-enyl 2-hydroxybenzoate
CID 68931624

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-sulfooxybenzoate?
The IUPAC name of prop-2-enyl 2-sulfooxybenzoate (CID 175173068) is prop-2-enyl 2-sulfooxybenzoate.
What is the SMILES notation for prop-2-enyl 2-sulfooxybenzoate?
The canonical SMILES for prop-2-enyl 2-sulfooxybenzoate is C=CCOC(=O)c1ccccc1OS(=O)(=O)O.
What is the InChIKey of prop-2-enyl 2-sulfooxybenzoate?
The InChIKey is BMJCAEYXQUTPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6S/c1-2-7-15-10(11)8-5-3-4-6-9(8)16-17(12,13)14/h2-6H,1,7H2,(H,12,13,14).
What are the key properties of prop-2-enyl 2-sulfooxybenzoate?
prop-2-enyl 2-sulfooxybenzoate has a molecular weight of 258.25 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-sulfooxybenzoate is sourced from PubChem (CID 175173068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).