2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;titanium;tetrahydrate

C26H45NO11S2Ti — CID 87919925

IUPAC2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;titanium;tetrahydrate
SMILESCCCCCCCCCCCCC(OS(=O)(=O)c1ccccc1)(C(=O)O)S(=O)(=O)c1ccc(N)cc1.O.O.O.O.[Ti]
InChIInChI=1S/C26H37NO7S2.4H2O.Ti/c1-2-3-4-5-6-7-8-9-10-14-21-26(25(28)29,34-36(32,33)24-15-12-11-13-16-24)35(30,31)23-19-17-22(27)18-20-23;;;;;/h11-13,15-20H,2-10,14,21,27H2,1H3,(H,28,29);4*1H2;
InChIKeyGOJBYNYBAUGFIB-UHFFFAOYSA-N
MW659.64 g/mol
LogP2.24
Rot. Bonds17

About 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;titanium;tetrahydrate

2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;titanium;tetrahydrate (PubChem CID 87919925) has the molecular formula C26H45NO11S2Ti and a molecular weight of 659.64 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;titanium;tetrahydrate.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;titanium;tetrahydrate
PubChem CID87919925
Molecular FormulaC26H45NO11S2Ti
Molecular Weight659.64 g/mol
Exact Mass659.19
IUPAC Name2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;titanium;tetrahydrate
SMILESCCCCCCCCCCCCC(OS(=O)(=O)c1ccccc1)(C(=O)O)S(=O)(=O)c1ccc(N)cc1.O.O.O.O.[Ti]
InChIInChI=1S/C26H37NO7S2.4H2O.Ti/c1-2-3-4-5-6-7-8-9-10-14-21-26(25(28)29,34-36(32,33)24-15-12-11-13-16-24)35(30,31)23-19-17-22(27)18-20-23;;;;;/h11-13,15-20H,2-10,14,21,27H2,1H3,(H,28,29);4*1H2;
InChIKeyGOJBYNYBAUGFIB-UHFFFAOYSA-N
XLogP2.24
TPSA266.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.64
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;titanium;tetrahydrate?
The IUPAC name of 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;titanium;tetrahydrate (CID 87919925) is 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;titanium;tetrahydrate.
What is the SMILES notation for 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;titanium;tetrahydrate?
The canonical SMILES for 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;titanium;tetrahydrate is CCCCCCCCCCCCC(OS(=O)(=O)c1ccccc1)(C(=O)O)S(=O)(=O)c1ccc(N)cc1.O.O.O.O.[Ti].
What is the InChIKey of 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;titanium;tetrahydrate?
The InChIKey is GOJBYNYBAUGFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO7S2.4H2O.Ti/c1-2-3-4-5-6-7-8-9-10-14-21-26(25(28)29,34-36(32,33)24-15-12-11-13-16-24)35(30,31)23-19-17-22(27)18-20-23;;;;;/h11-13,15-20H,2-10,14,21,27H2,1H3,(H,28,29);4*1H2;.
What are the key properties of 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;titanium;tetrahydrate?
2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;titanium;tetrahydrate has a molecular weight of 659.64 g/mol, XLogP of 2.24, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfonyl-2-(benzenesulfonyloxy)tetradecanoic acid;titanium;tetrahydrate is sourced from PubChem (CID 87919925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).