4-hexa-2,5-dienylsulfonyloxy-4-oxobutanoic acid

C10H14O6S — CID 175428700

IUPAC4-hexa-2,5-dienylsulfonyloxy-4-oxobutanoic acid
SMILESC=CCC=CCS(=O)(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C10H14O6S/c1-2-3-4-5-8-17(14,15)16-10(13)7-6-9(11)12/h2,4-5H,1,3,6-8H2,(H,11,12)
InChIKeyIMNVMEVAYUAGDU-UHFFFAOYSA-N
MW262.28 g/mol
LogP0.86
Rot. Bonds8

About 4-hexa-2,5-dienylsulfonyloxy-4-oxobutanoic acid

4-hexa-2,5-dienylsulfonyloxy-4-oxobutanoic acid (PubChem CID 175428700) has the molecular formula C10H14O6S and a molecular weight of 262.28 g/mol. Its IUPAC name is 4-hexa-2,5-dienylsulfonyloxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-hexa-2,5-dienylsulfonyloxy-4-oxobutanoic acid
PubChem CID175428700
Molecular FormulaC10H14O6S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Name4-hexa-2,5-dienylsulfonyloxy-4-oxobutanoic acid
SMILESC=CCC=CCS(=O)(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C10H14O6S/c1-2-3-4-5-8-17(14,15)16-10(13)7-6-9(11)12/h2,4-5H,1,3,6-8H2,(H,11,12)
InChIKeyIMNVMEVAYUAGDU-UHFFFAOYSA-N
XLogP0.86
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid
CID 175217911
trideca-9,12-dienoic acid
CID 140680246
penta-1,4-dienyl hydrogen carbonate
CID 141205856
(7E)-4-hydroxyundeca-7,10-dienoic acid
CID 13148487
methyl (4E)-octa-4,7-dienoate
CID 10986465
butanedioic acid;prop-2-ene-1-thiol
CID 173017966
acetic acid;hexa-1,4-diene
CID 174398643
6-oxohexadeca-7,9,12,15-tetraenoic acid
CID 162951018
disodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride
CID 174552267
bis(ethenyl) but-2-ene-1,4-disulfonate
CID 173425356
butanedioic acid;N-methylethenamine
CID 159613877
methyl (3Z,6Z)-deca-3,6,9-trienoate
CID 118680106

Frequently Asked Questions

What is the IUPAC name of 4-hexa-2,5-dienylsulfonyloxy-4-oxobutanoic acid?
The IUPAC name of 4-hexa-2,5-dienylsulfonyloxy-4-oxobutanoic acid (CID 175428700) is 4-hexa-2,5-dienylsulfonyloxy-4-oxobutanoic acid.
What is the SMILES notation for 4-hexa-2,5-dienylsulfonyloxy-4-oxobutanoic acid?
The canonical SMILES for 4-hexa-2,5-dienylsulfonyloxy-4-oxobutanoic acid is C=CCC=CCS(=O)(=O)OC(=O)CCC(=O)O.
What is the InChIKey of 4-hexa-2,5-dienylsulfonyloxy-4-oxobutanoic acid?
The InChIKey is IMNVMEVAYUAGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6S/c1-2-3-4-5-8-17(14,15)16-10(13)7-6-9(11)12/h2,4-5H,1,3,6-8H2,(H,11,12).
What are the key properties of 4-hexa-2,5-dienylsulfonyloxy-4-oxobutanoic acid?
4-hexa-2,5-dienylsulfonyloxy-4-oxobutanoic acid has a molecular weight of 262.28 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexa-2,5-dienylsulfonyloxy-4-oxobutanoic acid is sourced from PubChem (CID 175428700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).