3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid

C27H50O7S — CID 57005863

IUPAC3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C27H50O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33-26(28)21-22-27(29)34-24-20-25-35(30,31)32/h21-22H,2-20,23-25H2,1H3,(H,30,31,32)
InChIKeyUSQZUQFVRIBBOL-UHFFFAOYSA-N
MW518.76 g/mol
LogP6.95
Rot. Bonds25

About 3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid

3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid (PubChem CID 57005863) has the molecular formula C27H50O7S and a molecular weight of 518.76 g/mol. Its IUPAC name is 3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid
PubChem CID57005863
Molecular FormulaC27H50O7S
Molecular Weight518.76 g/mol
Exact Mass518.33
IUPAC Name3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C27H50O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33-26(28)21-22-27(29)34-24-20-25-35(30,31)32/h21-22H,2-20,23-25H2,1H3,(H,30,31,32)
InChIKeyUSQZUQFVRIBBOL-UHFFFAOYSA-N
XLogP6.95
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.76
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ditetradecyl (Z)-but-2-enedioate;sulfuric acid
CID 87559442
3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104
didodecyl (Z)-but-2-enedioate
CID 5354846
dioctyl but-2-enedioate
CID 18011
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dihexyl (Z)-but-2-enedioate
CID 5271573
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
diheptyl but-2-enedioate;ethene
CID 173308008

Frequently Asked Questions

What is the IUPAC name of 3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid (CID 57005863) is 3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid is CCCCCCCCCCCCCCCCCCCCOC(=O)C=CC(=O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid?
The InChIKey is USQZUQFVRIBBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33-26(28)21-22-27(29)34-24-20-25-35(30,31)32/h21-22H,2-20,23-25H2,1H3,(H,30,31,32).
What are the key properties of 3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid?
3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid has a molecular weight of 518.76 g/mol, XLogP of 6.95, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 57005863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).