4-aminobenzenesulfonic acid;hydroxy(oxo)titanium

C6H8NO5STi — CID 88812544

IUPAC4-aminobenzenesulfonic acid;hydroxy(oxo)titanium
SMILESNc1ccc(S(=O)(=O)O)cc1.O=[Ti]O
InChIInChI=1S/C6H7NO3S.H2O.O.Ti/c7-5-1-3-6(4-2-5)11(8,9)10;;;/h1-4H,7H2,(H,8,9,10);1H2;;/q;;;+1/p-1
InChIKeyWOGAZDBGSQXIQW-UHFFFAOYSA-M
MW254.07 g/mol
LogP-0.16
Rot. Bonds1

About 4-aminobenzenesulfonic acid;hydroxy(oxo)titanium

4-aminobenzenesulfonic acid;hydroxy(oxo)titanium (PubChem CID 88812544) has the molecular formula C6H8NO5STi and a molecular weight of 254.07 g/mol. Its IUPAC name is 4-aminobenzenesulfonic acid;hydroxy(oxo)titanium.

Molecular Properties

Compound Name4-aminobenzenesulfonic acid;hydroxy(oxo)titanium
PubChem CID88812544
Molecular FormulaC6H8NO5STi
Molecular Weight254.07 g/mol
Exact Mass253.96
IUPAC Name4-aminobenzenesulfonic acid;hydroxy(oxo)titanium
SMILESNc1ccc(S(=O)(=O)O)cc1.O=[Ti]O
InChIInChI=1S/C6H7NO3S.H2O.O.Ti/c7-5-1-3-6(4-2-5)11(8,9)10;;;/h1-4H,7H2,(H,8,9,10);1H2;;/q;;;+1/p-1
InChIKeyWOGAZDBGSQXIQW-UHFFFAOYSA-M
XLogP-0.16
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.07
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174792931
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4-aminobenzenesulfonic acid;2-methylphenol
CID 88815344
4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid
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CID 87753732
CID 87753732
4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid
CID 123260727
4-sulfobenzenediazonium bromide
CID 11010880
4-aminobenzenesulfonic acid;2-aminoterephthalic acid
CID 175797822
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
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CID 3084525

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonic acid;hydroxy(oxo)titanium?
The IUPAC name of 4-aminobenzenesulfonic acid;hydroxy(oxo)titanium (CID 88812544) is 4-aminobenzenesulfonic acid;hydroxy(oxo)titanium.
What is the SMILES notation for 4-aminobenzenesulfonic acid;hydroxy(oxo)titanium?
The canonical SMILES for 4-aminobenzenesulfonic acid;hydroxy(oxo)titanium is Nc1ccc(S(=O)(=O)O)cc1.O=[Ti]O.
What is the InChIKey of 4-aminobenzenesulfonic acid;hydroxy(oxo)titanium?
The InChIKey is WOGAZDBGSQXIQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO3S.H2O.O.Ti/c7-5-1-3-6(4-2-5)11(8,9)10;;;/h1-4H,7H2,(H,8,9,10);1H2;;/q;;;+1/p-1.
What are the key properties of 4-aminobenzenesulfonic acid;hydroxy(oxo)titanium?
4-aminobenzenesulfonic acid;hydroxy(oxo)titanium has a molecular weight of 254.07 g/mol, XLogP of -0.16, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonic acid;hydroxy(oxo)titanium is sourced from PubChem (CID 88812544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).