benzenesulfonate;titanium(4+)

C24H20O12S4Ti — CID 140851061

IUPACbenzenesulfonate;titanium(4+)
SMILESO=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.[Ti+4]
InChIInChI=1S/4C6H6O3S.Ti/c4*7-10(8,9)6-4-2-1-3-5-6;/h4*1-5H,(H,7,8,9);/q;;;;+4/p-4
InChIKeyYHMYOHGLVQAHBS-UHFFFAOYSA-J
MW676.55 g/mol
LogP2.36
Rot. Bonds4

About benzenesulfonate;titanium(4+)

benzenesulfonate;titanium(4+) (PubChem CID 140851061) has the molecular formula C24H20O12S4Ti and a molecular weight of 676.55 g/mol. Its IUPAC name is benzenesulfonate;titanium(4+).

Molecular Properties

Compound Namebenzenesulfonate;titanium(4+)
PubChem CID140851061
Molecular FormulaC24H20O12S4Ti
Molecular Weight676.55 g/mol
Exact Mass675.93
IUPAC Namebenzenesulfonate;titanium(4+)
SMILESO=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.[Ti+4]
InChIInChI=1S/4C6H6O3S.Ti/c4*7-10(8,9)6-4-2-1-3-5-6;/h4*1-5H,(H,7,8,9);/q;;;;+4/p-4
InChIKeyYHMYOHGLVQAHBS-UHFFFAOYSA-J
XLogP2.36
TPSA228.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.55
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;titanium(4+)?
The IUPAC name of benzenesulfonate;titanium(4+) (CID 140851061) is benzenesulfonate;titanium(4+).
What is the SMILES notation for benzenesulfonate;titanium(4+)?
The canonical SMILES for benzenesulfonate;titanium(4+) is O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.[Ti+4].
What is the InChIKey of benzenesulfonate;titanium(4+)?
The InChIKey is YHMYOHGLVQAHBS-UHFFFAOYSA-J. The full InChI is InChI=1S/4C6H6O3S.Ti/c4*7-10(8,9)6-4-2-1-3-5-6;/h4*1-5H,(H,7,8,9);/q;;;;+4/p-4.
What are the key properties of benzenesulfonate;titanium(4+)?
benzenesulfonate;titanium(4+) has a molecular weight of 676.55 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;titanium(4+) is sourced from PubChem (CID 140851061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).