5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid

C10H14O6S — CID 57228316

IUPAC5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid
SMILESCC=CC(=O)OS(=O)(=O)CCC=C(C)C(=O)O
InChIInChI=1S/C10H14O6S/c1-3-5-9(11)16-17(14,15)7-4-6-8(2)10(12)13/h3,5-6H,4,7H2,1-2H3,(H,12,13)
InChIKeyIJGPBEXSFRCYAQ-UHFFFAOYSA-N
MW262.28 g/mol
LogP0.86
Rot. Bonds6

About 5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid

5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid (PubChem CID 57228316) has the molecular formula C10H14O6S and a molecular weight of 262.28 g/mol. Its IUPAC name is 5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid
PubChem CID57228316
Molecular FormulaC10H14O6S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Name5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid
SMILESCC=CC(=O)OS(=O)(=O)CCC=C(C)C(=O)O
InChIInChI=1S/C10H14O6S/c1-3-5-9(11)16-17(14,15)7-4-6-8(2)10(12)13/h3,5-6H,4,7H2,1-2H3,(H,12,13)
InChIKeyIJGPBEXSFRCYAQ-UHFFFAOYSA-N
XLogP0.86
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

calcium;ethylsulfonyl but-2-enoate;hydride
CID 174803261
6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid
CID 174791166
2-methyl-6-sulfohex-2-enoic acid
CID 53446312
2-methyl-6-sulfohex-2-enoic acid;polane
CID 173373712
2-methyl-7-sulfohept-2-enoic acid
CID 57198486
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
ethoxysulfonyl but-2-enoate
CID 91549287
2-methyl-6-oxohept-2-enoic acid
CID 85419897
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
2-methyl-5-sulfanyloxypent-2-enoic acid
CID 57297654
(E)-6-methoxy-2-methylhept-2-enoic acid
CID 22026595
2-methyl-5-(2-methylbut-2-enoyloxy)pent-2-enoic acid
CID 56976246

Frequently Asked Questions

What is the IUPAC name of 5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid?
The IUPAC name of 5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid (CID 57228316) is 5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid.
What is the SMILES notation for 5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid?
The canonical SMILES for 5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid is CC=CC(=O)OS(=O)(=O)CCC=C(C)C(=O)O.
What is the InChIKey of 5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid?
The InChIKey is IJGPBEXSFRCYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6S/c1-3-5-9(11)16-17(14,15)7-4-6-8(2)10(12)13/h3,5-6H,4,7H2,1-2H3,(H,12,13).
What are the key properties of 5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid?
5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid has a molecular weight of 262.28 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid is sourced from PubChem (CID 57228316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).