oxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate)

C90H166O7S2Ti — CID 139760768

IUPACoxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate)
SMILESCCCCCCCCCCCCc1c(CCC)cc(S(=O)(=O)[O-])c(CCCCCCCCCCCC)c1CCCCCCCCCCCC.CCCCCCCCCCCCc1c(CCC)cc(S(=O)(=O)[O-])c(CCCCCCCCCCCC)c1CCCCCCCCCCCC.O=[Ti+2]
InChIInChI=1S/2C45H84O3S.O.Ti/c2*1-5-9-12-15-18-21-24-27-30-33-37-42-41(36-8-4)40-45(49(46,47)48)44(39-35-32-29-26-23-20-17-14-11-7-3)43(42)38-34-31-28-25-22-19-16-13-10-6-2;;/h2*40H,5-39H2,1-4H3,(H,46,47,48);;/q;;;+2/p-2
InChIKeyMSANJOJUFBZKFT-UHFFFAOYSA-L
MW1472.31 g/mol
LogP29.75
Rot. Bonds72

About oxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate)

oxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate) (PubChem CID 139760768) has the molecular formula C90H166O7S2Ti and a molecular weight of 1472.31 g/mol. Its IUPAC name is oxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate).

Molecular Properties

Compound Nameoxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate)
PubChem CID139760768
Molecular FormulaC90H166O7S2Ti
Molecular Weight1472.31 g/mol
Exact Mass1471.16
IUPAC Nameoxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate)
SMILESCCCCCCCCCCCCc1c(CCC)cc(S(=O)(=O)[O-])c(CCCCCCCCCCCC)c1CCCCCCCCCCCC.CCCCCCCCCCCCc1c(CCC)cc(S(=O)(=O)[O-])c(CCCCCCCCCCCC)c1CCCCCCCCCCCC.O=[Ti+2]
InChIInChI=1S/2C45H84O3S.O.Ti/c2*1-5-9-12-15-18-21-24-27-30-33-37-42-41(36-8-4)40-45(49(46,47)48)44(39-35-32-29-26-23-20-17-14-11-7-3)43(42)38-34-31-28-25-22-19-16-13-10-6-2;;/h2*40H,5-39H2,1-4H3,(H,46,47,48);;/q;;;+2/p-2
InChIKeyMSANJOJUFBZKFT-UHFFFAOYSA-L
XLogP29.75
TPSA131.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds72
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001472.31
LogP ≤ 529.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

lithium 2,3,4-trioctylbenzenesulfonate
CID 139620772
sodium 2,3,4-tri(nonadecyl)benzenesulfonate
CID 122612718
bis(1,4-di(nonyl)naphthalene-2-sulfonate);lead(2+)
CID 101310054
barium(2+);bis(3,4-dioctadecylnaphthalene-1-sulfonate)
CID 101319352
sodium 3,4-di(tridecyl)naphthalene-2-sulfonate
CID 101325168
butyl 3,4,5-tributyl-2-hexylbenzenesulfonate
CID 175207554
barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)
CID 15173919
barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate)
CID 101319474
sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate
CID 101325187
sodium 1,7-di(tridecyl)naphthalene-2-sulfonate
CID 101325166
sodium 1,7-dioctylnaphthalene-2-sulfonate
CID 101325061
calcium bis(1-nonylnaphthalene-2-sulfonate)
CID 101317382

Frequently Asked Questions

What is the IUPAC name of oxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate)?
The IUPAC name of oxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate) (CID 139760768) is oxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate).
What is the SMILES notation for oxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate)?
The canonical SMILES for oxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate) is CCCCCCCCCCCCc1c(CCC)cc(S(=O)(=O)[O-])c(CCCCCCCCCCCC)c1CCCCCCCCCCCC.CCCCCCCCCCCCc1c(CCC)cc(S(=O)(=O)[O-])c(CCCCCCCCCCCC)c1CCCCCCCCCCCC.O=[Ti+2].
What is the InChIKey of oxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate)?
The InChIKey is MSANJOJUFBZKFT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C45H84O3S.O.Ti/c2*1-5-9-12-15-18-21-24-27-30-33-37-42-41(36-8-4)40-45(49(46,47)48)44(39-35-32-29-26-23-20-17-14-11-7-3)43(42)38-34-31-28-25-22-19-16-13-10-6-2;;/h2*40H,5-39H2,1-4H3,(H,46,47,48);;/q;;;+2/p-2.
What are the key properties of oxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate)?
oxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate) has a molecular weight of 1472.31 g/mol, XLogP of 29.75, 72 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate) is sourced from PubChem (CID 139760768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).