4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate

C95H172O8S2Ti — CID 177252874

IUPAC4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate
SMILESC=CCc1c(O)c(C(CC=C)(CCCCCCCCCCC)CC(C)(C)C)c(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])c(CCCCCCCCCCCC)c1CCCCCCCCCCCC.O=[Ti+2]
InChIInChI=1S/C53H96O4S.C42H78O3S.O.Ti/c1-9-14-17-20-23-26-28-31-34-37-41-46-47(42-38-35-32-29-27-24-21-18-15-10-2)51(58(55,56)57)48(40-12-4)50(54)49(46)53(43-13-5,45-52(6,7)8)44-39-36-33-30-25-22-19-16-11-3;1-4-7-10-13-16-19-22-25-28-31-34-39-37-38-42(46(43,44)45)41(36-33-30-27-24-21-18-15-12-9-6-3)40(39)35-32-29-26-23-20-17-14-11-8-5-2;;/h12-13,54H,4-5,9-11,14-45H2,1-3,6-8H3,(H,55,56,57);37-38H,4-36H2,1-3H3,(H,43,44,45);;/q;;;+2/p-2
InChIKeyKLYVZIUYWCJEHW-UHFFFAOYSA-L
MW1554.41 g/mol
LogP30.98
Rot. Bonds73

About 4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate

4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate (PubChem CID 177252874) has the molecular formula C95H172O8S2Ti and a molecular weight of 1554.41 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate.

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate
PubChem CID177252874
Molecular FormulaC95H172O8S2Ti
Molecular Weight1554.41 g/mol
Exact Mass1553.20
IUPAC Name4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate
SMILESC=CCc1c(O)c(C(CC=C)(CCCCCCCCCCC)CC(C)(C)C)c(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])c(CCCCCCCCCCCC)c1CCCCCCCCCCCC.O=[Ti+2]
InChIInChI=1S/C53H96O4S.C42H78O3S.O.Ti/c1-9-14-17-20-23-26-28-31-34-37-41-46-47(42-38-35-32-29-27-24-21-18-15-10-2)51(58(55,56)57)48(40-12-4)50(54)49(46)53(43-13-5,45-52(6,7)8)44-39-36-33-30-25-22-19-16-11-3;1-4-7-10-13-16-19-22-25-28-31-34-39-37-38-42(46(43,44)45)41(36-33-30-27-24-21-18-15-12-9-6-3)40(39)35-32-29-26-23-20-17-14-11-8-5-2;;/h12-13,54H,4-5,9-11,14-45H2,1-3,6-8H3,(H,55,56,57);37-38H,4-36H2,1-3H3,(H,43,44,45);;/q;;;+2/p-2
InChIKeyKLYVZIUYWCJEHW-UHFFFAOYSA-L
XLogP30.98
TPSA151.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds73
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001554.41
LogP ≤ 530.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate with MolForge

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Related Compounds

sodium 2,3,4-tri(nonadecyl)benzenesulfonate
CID 122612718
lithium 2,3,4-trioctylbenzenesulfonate
CID 139620772
sodium 2,3-dihexylbenzenesulfonate
CID 122611048
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
calcium bis(1-nonylnaphthalene-2-sulfonate)
CID 101317382
sodium 2,3,4-tris(prop-2-enyl)benzenesulfonate
CID 88829241
2-prop-2-enyl-3-tetradecylbenzenesulfonic acid
CID 175204533
3-dodecyl-2-prop-2-enylbenzenesulfonic acid
CID 87064994
barium(2+);bis(2,3-didodecylbenzenesulfonate)
CID 19806999
potassium 2,3-didodecylbenzenesulfonate
CID 23709137
oxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate)
CID 139760768

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate?
The IUPAC name of 4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate (CID 177252874) is 4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate.
What is the SMILES notation for 4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate?
The canonical SMILES for 4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate is C=CCc1c(O)c(C(CC=C)(CCCCCCCCCCC)CC(C)(C)C)c(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])c(CCCCCCCCCCCC)c1CCCCCCCCCCCC.O=[Ti+2].
What is the InChIKey of 4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate?
The InChIKey is KLYVZIUYWCJEHW-UHFFFAOYSA-L. The full InChI is InChI=1S/C53H96O4S.C42H78O3S.O.Ti/c1-9-14-17-20-23-26-28-31-34-37-41-46-47(42-38-35-32-29-27-24-21-18-15-10-2)51(58(55,56)57)48(40-12-4)50(54)49(46)53(43-13-5,45-52(6,7)8)44-39-36-33-30-25-22-19-16-11-3;1-4-7-10-13-16-19-22-25-28-31-34-39-37-38-42(46(43,44)45)41(36-33-30-27-24-21-18-15-12-9-6-3)40(39)35-32-29-26-23-20-17-14-11-8-5-2;;/h12-13,54H,4-5,9-11,14-45H2,1-3,6-8H3,(H,55,56,57);37-38H,4-36H2,1-3H3,(H,43,44,45);;/q;;;+2/p-2.
What are the key properties of 4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate?
4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate has a molecular weight of 1554.41 g/mol, XLogP of 30.98, 73 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate is sourced from PubChem (CID 177252874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).