lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate

C48H77LiO12S — CID 132514180

IUPAClithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])c(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.[Li+]
InChIInChI=1S/C48H78O12S.Li/c1-4-44(49)56-37-29-23-17-11-7-10-16-22-28-36-55-42-34-35-43(61(52,53)54)48(60-41-33-27-21-15-9-13-19-25-31-39-58-46(51)6-3)47(42)59-40-32-26-20-14-8-12-18-24-30-38-57-45(50)5-2;/h4-6,34-35H,1-3,7-33,36-41H2,(H,52,53,54);/q;+1/p-1
InChIKeyGZFWZXHTBORLIH-UHFFFAOYSA-M
MW885.14 g/mol
LogP8.45
Rot. Bonds43

About lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate

lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate (PubChem CID 132514180) has the molecular formula C48H77LiO12S and a molecular weight of 885.14 g/mol. Its IUPAC name is lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate.

Molecular Properties

Compound Namelithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate
PubChem CID132514180
Molecular FormulaC48H77LiO12S
Molecular Weight885.14 g/mol
Exact Mass884.53
IUPAC Namelithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])c(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.[Li+]
InChIInChI=1S/C48H78O12S.Li/c1-4-44(49)56-37-29-23-17-11-7-10-16-22-28-36-55-42-34-35-43(61(52,53)54)48(60-41-33-27-21-15-9-13-19-25-31-39-58-46(51)6-3)47(42)59-40-32-26-20-14-8-12-18-24-30-38-57-45(50)5-2;/h4-6,34-35H,1-3,7-33,36-41H2,(H,52,53,54);/q;+1/p-1
InChIKeyGZFWZXHTBORLIH-UHFFFAOYSA-M
XLogP8.45
TPSA163.79 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds43
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.14
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate
CID 159239707
manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate)
CID 100987357
3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid
CID 90240498
6-(1-formylnaphthalen-2-yl)oxyhexyl prop-2-enoate
CID 20798470
lithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate
CID 87531663
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
4-[4-hydroxy-2-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate
CID 121338867
3-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylic acid
CID 44820468
3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate
CID 54278083
3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate
CID 18931805
4-(2,5-diaminophenoxy)butyl prop-2-enoate
CID 142701186

Frequently Asked Questions

What is the IUPAC name of lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate?
The IUPAC name of lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate (CID 132514180) is lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate.
What is the SMILES notation for lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate?
The canonical SMILES for lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate is C=CC(=O)OCCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])c(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.[Li+].
What is the InChIKey of lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate?
The InChIKey is GZFWZXHTBORLIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H78O12S.Li/c1-4-44(49)56-37-29-23-17-11-7-10-16-22-28-36-55-42-34-35-43(61(52,53)54)48(60-41-33-27-21-15-9-13-19-25-31-39-58-46(51)6-3)47(42)59-40-32-26-20-14-8-12-18-24-30-38-57-45(50)5-2;/h4-6,34-35H,1-3,7-33,36-41H2,(H,52,53,54);/q;+1/p-1.
What are the key properties of lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate?
lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate has a molecular weight of 885.14 g/mol, XLogP of 8.45, 43 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate is sourced from PubChem (CID 132514180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).