bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)

C24H36O6S2Ti+2 — CID 23230882

IUPACbis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
SMILESC1CCCC1.C1CCCC1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.[Ti+2]
InChIInChI=1S/2C7H8O3S.2C5H10.Ti/c2*1-6-2-4-7(5-3-6)11(8,9)10;2*1-2-4-5-3-1;/h2*2-5H,1H3,(H,8,9,10);2*1-5H2;/q;;;;+2
InChIKeyPJYQVZWJMDZGDE-UHFFFAOYSA-N
MW532.55 g/mol
LogP6.38
Rot. Bonds2

About bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)

bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+) (PubChem CID 23230882) has the molecular formula C24H36O6S2Ti+2 and a molecular weight of 532.55 g/mol. Its IUPAC name is bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+).

Molecular Properties

Compound Namebis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
PubChem CID23230882
Molecular FormulaC24H36O6S2Ti+2
Molecular Weight532.55 g/mol
Exact Mass532.14
IUPAC Namebis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
SMILESC1CCCC1.C1CCCC1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.[Ti+2]
InChIInChI=1S/2C7H8O3S.2C5H10.Ti/c2*1-6-2-4-7(5-3-6)11(8,9)10;2*1-2-4-5-3-1;/h2*2-5H,1H3,(H,8,9,10);2*1-5H2;/q;;;;+2
InChIKeyPJYQVZWJMDZGDE-UHFFFAOYSA-N
XLogP6.38
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
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CID 173313269
CID 6371597
CID 6371597
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CID 173435913
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CID 162157785
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CID 87973171
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CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
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CID 158574203

Frequently Asked Questions

What is the IUPAC name of bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)?
The IUPAC name of bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+) (CID 23230882) is bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+).
What is the SMILES notation for bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)?
The canonical SMILES for bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+) is C1CCCC1.C1CCCC1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.[Ti+2].
What is the InChIKey of bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)?
The InChIKey is PJYQVZWJMDZGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8O3S.2C5H10.Ti/c2*1-6-2-4-7(5-3-6)11(8,9)10;2*1-2-4-5-3-1;/h2*2-5H,1H3,(H,8,9,10);2*1-5H2;/q;;;;+2.
What are the key properties of bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)?
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+) has a molecular weight of 532.55 g/mol, XLogP of 6.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+) is sourced from PubChem (CID 23230882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).