4-aminobenzenesulfonic acid;benzenesulfonic acid;bis(dodecane);oxotitanium(2+)

C36H63NO7S2Ti — CID 87738390

IUPAC4-aminobenzenesulfonic acid;benzenesulfonic acid;bis(dodecane);oxotitanium(2+)
SMILESNc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)c1ccccc1.O=[Ti+2].[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC
InChIInChI=1S/2C12H25.C6H7NO3S.C6H6O3S.O.Ti/c2*1-3-5-7-9-11-12-10-8-6-4-2;7-5-1-3-6(4-2-5)11(8,9)10;7-10(8,9)6-4-2-1-3-5-6;;/h2*1,3-12H2,2H3;1-4H,7H2,(H,8,9,10);1-5H,(H,7,8,9);;/q2*-1;;;;+2
InChIKeyWCRCKCNAPOXYLQ-UHFFFAOYSA-N
MW733.90 g/mol
LogP10.81
Rot. Bonds20

About 4-aminobenzenesulfonic acid;benzenesulfonic acid;bis(dodecane);oxotitanium(2+)

4-aminobenzenesulfonic acid;benzenesulfonic acid;bis(dodecane);oxotitanium(2+) (PubChem CID 87738390) has the molecular formula C36H63NO7S2Ti and a molecular weight of 733.90 g/mol. Its IUPAC name is 4-aminobenzenesulfonic acid;benzenesulfonic acid;bis(dodecane);oxotitanium(2+).

Molecular Properties

Compound Name4-aminobenzenesulfonic acid;benzenesulfonic acid;bis(dodecane);oxotitanium(2+)
PubChem CID87738390
Molecular FormulaC36H63NO7S2Ti
Molecular Weight733.90 g/mol
Exact Mass733.35
IUPAC Name4-aminobenzenesulfonic acid;benzenesulfonic acid;bis(dodecane);oxotitanium(2+)
SMILESNc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)c1ccccc1.O=[Ti+2].[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC
InChIInChI=1S/2C12H25.C6H7NO3S.C6H6O3S.O.Ti/c2*1-3-5-7-9-11-12-10-8-6-4-2;7-5-1-3-6(4-2-5)11(8,9)10;7-10(8,9)6-4-2-1-3-5-6;;/h2*1,3-12H2,2H3;1-4H,7H2,(H,8,9,10);1-5H,(H,7,8,9);;/q2*-1;;;;+2
InChIKeyWCRCKCNAPOXYLQ-UHFFFAOYSA-N
XLogP10.81
TPSA151.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 510.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonic acid;benzenesulfonic acid;bis(dodecane);oxotitanium(2+)?
The IUPAC name of 4-aminobenzenesulfonic acid;benzenesulfonic acid;bis(dodecane);oxotitanium(2+) (CID 87738390) is 4-aminobenzenesulfonic acid;benzenesulfonic acid;bis(dodecane);oxotitanium(2+).
What is the SMILES notation for 4-aminobenzenesulfonic acid;benzenesulfonic acid;bis(dodecane);oxotitanium(2+)?
The canonical SMILES for 4-aminobenzenesulfonic acid;benzenesulfonic acid;bis(dodecane);oxotitanium(2+) is Nc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)c1ccccc1.O=[Ti+2].[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC.
What is the InChIKey of 4-aminobenzenesulfonic acid;benzenesulfonic acid;bis(dodecane);oxotitanium(2+)?
The InChIKey is WCRCKCNAPOXYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H25.C6H7NO3S.C6H6O3S.O.Ti/c2*1-3-5-7-9-11-12-10-8-6-4-2;7-5-1-3-6(4-2-5)11(8,9)10;7-10(8,9)6-4-2-1-3-5-6;;/h2*1,3-12H2,2H3;1-4H,7H2,(H,8,9,10);1-5H,(H,7,8,9);;/q2*-1;;;;+2.
What are the key properties of 4-aminobenzenesulfonic acid;benzenesulfonic acid;bis(dodecane);oxotitanium(2+)?
4-aminobenzenesulfonic acid;benzenesulfonic acid;bis(dodecane);oxotitanium(2+) has a molecular weight of 733.90 g/mol, XLogP of 10.81, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonic acid;benzenesulfonic acid;bis(dodecane);oxotitanium(2+) is sourced from PubChem (CID 87738390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).