1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid

C20H36O7S — CID 173229445

IUPAC1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCCOC(=O)C=CC(=O)OC(CC)S(=O)(=O)O
InChIInChI=1S/C20H36O7S/c1-3-5-6-7-8-9-10-11-12-13-14-17-26-18(21)15-16-19(22)27-20(4-2)28(23,24)25/h15-16,20H,3-14,17H2,1-2H3,(H,23,24,25)
InChIKeyIQUYURDKMQDOSM-UHFFFAOYSA-N
MW420.57 g/mol
LogP4.56
Rot. Bonds17

About 1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid

1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid (PubChem CID 173229445) has the molecular formula C20H36O7S and a molecular weight of 420.57 g/mol. Its IUPAC name is 1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid
PubChem CID173229445
Molecular FormulaC20H36O7S
Molecular Weight420.57 g/mol
Exact Mass420.22
IUPAC Name1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCCOC(=O)C=CC(=O)OC(CC)S(=O)(=O)O
InChIInChI=1S/C20H36O7S/c1-3-5-6-7-8-9-10-11-12-13-14-17-26-18(21)15-16-19(22)27-20(4-2)28(23,24)25/h15-16,20H,3-14,17H2,1-2H3,(H,23,24,25)
InChIKeyIQUYURDKMQDOSM-UHFFFAOYSA-N
XLogP4.56
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 54.56
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
1-O-decyl 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91737504
4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate
CID 91709992
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
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848

Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid (CID 173229445) is 1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid is CCCCCCCCCCCCCOC(=O)C=CC(=O)OC(CC)S(=O)(=O)O.
What is the InChIKey of 1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid?
The InChIKey is IQUYURDKMQDOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O7S/c1-3-5-6-7-8-9-10-11-12-13-14-17-26-18(21)15-16-19(22)27-20(4-2)28(23,24)25/h15-16,20H,3-14,17H2,1-2H3,(H,23,24,25).
What are the key properties of 1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid?
1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid has a molecular weight of 420.57 g/mol, XLogP of 4.56, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 173229445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).