1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate

C32H53O11S- — CID 20777483

IUPAC1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate
SMILESC=CC(=O)OCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCOC(=O)C=C)S(=O)(=O)[O-]
InChIInChI=1S/C32H54O11S/c1-3-29(33)40-23-19-15-11-7-5-9-13-17-21-25-42-31(35)27-28(44(37,38)39)32(36)43-26-22-18-14-10-6-8-12-16-20-24-41-30(34)4-2/h3-4,28H,1-2,5-27H2,(H,37,38,39)/p-1
InChIKeySDMNSZJKGXCIBT-UHFFFAOYSA-M
MW645.83 g/mol
LogP5.86
Rot. Bonds30

About 1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate

1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate (PubChem CID 20777483) has the molecular formula C32H53O11S- and a molecular weight of 645.83 g/mol. Its IUPAC name is 1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate.

Molecular Properties

Compound Name1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate
PubChem CID20777483
Molecular FormulaC32H53O11S-
Molecular Weight645.83 g/mol
Exact Mass645.33
IUPAC Name1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate
SMILESC=CC(=O)OCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCOC(=O)C=C)S(=O)(=O)[O-]
InChIInChI=1S/C32H54O11S/c1-3-29(33)40-23-19-15-11-7-5-9-13-17-21-25-42-31(35)27-28(44(37,38)39)32(36)43-26-22-18-14-10-6-8-12-16-20-24-41-30(34)4-2/h3-4,28H,1-2,5-27H2,(H,37,38,39)/p-1
InChIKeySDMNSZJKGXCIBT-UHFFFAOYSA-M
XLogP5.86
TPSA162.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.83
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
CID 172846113
potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
CID 58122610
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
CID 173418135
azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate
CID 159705596
sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate
CID 46222188
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate
CID 132607077
5-prop-2-enoyloxypentane-1-sulfonic acid
CID 87566091
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
6-(hydroxymethoxy)hexyl prop-2-enoate
CID 130426274

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate?
The IUPAC name of 1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate (CID 20777483) is 1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate.
What is the SMILES notation for 1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate?
The canonical SMILES for 1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate is C=CC(=O)OCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCOC(=O)C=C)S(=O)(=O)[O-].
What is the InChIKey of 1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate?
The InChIKey is SDMNSZJKGXCIBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H54O11S/c1-3-29(33)40-23-19-15-11-7-5-9-13-17-21-25-42-31(35)27-28(44(37,38)39)32(36)43-26-22-18-14-10-6-8-12-16-20-24-41-30(34)4-2/h3-4,28H,1-2,5-27H2,(H,37,38,39)/p-1.
What are the key properties of 1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate?
1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate has a molecular weight of 645.83 g/mol, XLogP of 5.86, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate is sourced from PubChem (CID 20777483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).