2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate

C15H15O10S- — CID 71318035

IUPAC2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate
SMILESC=CC(=O)OCCC(COC(=O)c1ccccc1C(=O)[O-])OS(=O)(=O)O
InChIInChI=1S/C15H16O10S/c1-2-13(16)23-8-7-10(25-26(20,21)22)9-24-15(19)12-6-4-3-5-11(12)14(17)18/h2-6,10H,1,7-9H2,(H,17,18)(H,20,21,22)/p-1
InChIKeyBHLVABWWWPHYJP-UHFFFAOYSA-M
MW387.34 g/mol
LogP-0.49
Rot. Bonds10

About 2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate

2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate (PubChem CID 71318035) has the molecular formula C15H15O10S- and a molecular weight of 387.34 g/mol. Its IUPAC name is 2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate.

Molecular Properties

Compound Name2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate
PubChem CID71318035
Molecular FormulaC15H15O10S-
Molecular Weight387.34 g/mol
Exact Mass387.04
IUPAC Name2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate
SMILESC=CC(=O)OCCC(COC(=O)c1ccccc1C(=O)[O-])OS(=O)(=O)O
InChIInChI=1S/C15H16O10S/c1-2-13(16)23-8-7-10(25-26(20,21)22)9-24-15(19)12-6-4-3-5-11(12)14(17)18/h2-6,10H,1,7-9H2,(H,17,18)(H,20,21,22)/p-1
InChIKeyBHLVABWWWPHYJP-UHFFFAOYSA-M
XLogP-0.49
TPSA156.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate
CID 172770687
2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate
CID 23001978
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
zinc;phthalate;2-prop-2-enoyloxyethyl 3-prop-2-enoyloxypropanoate
CID 159790873
2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 155301453
2-(2-methylpentoxycarbonyl)benzoate
CID 154202187
zinc 2-(2-prop-2-enoyloxyethylperoxy)benzoate
CID 22348574
2-(2-hydroxyethoxycarbonyl)benzoate
CID 7034609
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 23517831
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560

Frequently Asked Questions

What is the IUPAC name of 2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate?
The IUPAC name of 2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate (CID 71318035) is 2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate.
What is the SMILES notation for 2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate?
The canonical SMILES for 2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate is C=CC(=O)OCCC(COC(=O)c1ccccc1C(=O)[O-])OS(=O)(=O)O.
What is the InChIKey of 2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate?
The InChIKey is BHLVABWWWPHYJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16O10S/c1-2-13(16)23-8-7-10(25-26(20,21)22)9-24-15(19)12-6-4-3-5-11(12)14(17)18/h2-6,10H,1,7-9H2,(H,17,18)(H,20,21,22)/p-1.
What are the key properties of 2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate?
2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate has a molecular weight of 387.34 g/mol, XLogP of -0.49, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate is sourced from PubChem (CID 71318035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).