14-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;dihydroxy(oxo)titanium

C26H39NO10S2Ti — CID 87919926

IUPAC14-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;dihydroxy(oxo)titanium
SMILESNc1ccc(S(=O)(=O)CCCCCCCCCCCCC(OS(=O)(=O)c2ccccc2)C(=O)O)cc1.O=[Ti](O)O
InChIInChI=1S/C26H37NO7S2.2H2O.O.Ti/c27-22-17-19-23(20-18-22)35(30,31)21-13-8-6-4-2-1-3-5-7-12-16-25(26(28)29)34-36(32,33)24-14-10-9-11-15-24;;;;/h9-11,14-15,17-20,25H,1-8,12-13,16,21,27H2,(H,28,29);2*1H2;;/q;;;;+2/p-2
InChIKeyBBWUNLLLMUASFT-UHFFFAOYSA-L
MW637.60 g/mol
LogP3.96
Rot. Bonds18

About 14-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;dihydroxy(oxo)titanium

14-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;dihydroxy(oxo)titanium (PubChem CID 87919926) has the molecular formula C26H39NO10S2Ti and a molecular weight of 637.60 g/mol. Its IUPAC name is 14-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;dihydroxy(oxo)titanium.

Molecular Properties

Compound Name14-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;dihydroxy(oxo)titanium
PubChem CID87919926
Molecular FormulaC26H39NO10S2Ti
Molecular Weight637.60 g/mol
Exact Mass637.15
IUPAC Name14-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;dihydroxy(oxo)titanium
SMILESNc1ccc(S(=O)(=O)CCCCCCCCCCCCC(OS(=O)(=O)c2ccccc2)C(=O)O)cc1.O=[Ti](O)O
InChIInChI=1S/C26H37NO7S2.2H2O.O.Ti/c27-22-17-19-23(20-18-22)35(30,31)21-13-8-6-4-2-1-3-5-7-12-16-25(26(28)29)34-36(32,33)24-14-10-9-11-15-24;;;;/h9-11,14-15,17-20,25H,1-8,12-13,16,21,27H2,(H,28,29);2*1H2;;/q;;;;+2/p-2
InChIKeyBBWUNLLLMUASFT-UHFFFAOYSA-L
XLogP3.96
TPSA198.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.60
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 14-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;dihydroxy(oxo)titanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;dihydroxy(oxo)titanium?
The IUPAC name of 14-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;dihydroxy(oxo)titanium (CID 87919926) is 14-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;dihydroxy(oxo)titanium.
What is the SMILES notation for 14-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;dihydroxy(oxo)titanium?
The canonical SMILES for 14-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;dihydroxy(oxo)titanium is Nc1ccc(S(=O)(=O)CCCCCCCCCCCCC(OS(=O)(=O)c2ccccc2)C(=O)O)cc1.O=[Ti](O)O.
What is the InChIKey of 14-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;dihydroxy(oxo)titanium?
The InChIKey is BBWUNLLLMUASFT-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H37NO7S2.2H2O.O.Ti/c27-22-17-19-23(20-18-22)35(30,31)21-13-8-6-4-2-1-3-5-7-12-16-25(26(28)29)34-36(32,33)24-14-10-9-11-15-24;;;;/h9-11,14-15,17-20,25H,1-8,12-13,16,21,27H2,(H,28,29);2*1H2;;/q;;;;+2/p-2.
What are the key properties of 14-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;dihydroxy(oxo)titanium?
14-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;dihydroxy(oxo)titanium has a molecular weight of 637.60 g/mol, XLogP of 3.96, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;dihydroxy(oxo)titanium is sourced from PubChem (CID 87919926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).