6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;tris(prop-2-enoate);titanium(4+)

C27H26O8STi — CID 159699213

IUPAC6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;tris(prop-2-enoate);titanium(4+)
SMILESC=CC(=O)[O-].C=CC(=O)[O-].C=CC(=O)[O-].O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.[Ti+4]
InChIInChI=1S/C18H18O2S.3C3H4O2.Ti/c19-18(20)16-8-11-7-15(16)17(9-11)21-14-6-5-12-3-1-2-4-13(12)10-14;3*1-2-3(4)5;/h1-6,10-11,15-17H,7-9H2,(H,19,20);3*2H,1H2,(H,4,5);/q;;;;+4/p-4
InChIKeyMXKGMMPPWXBHLD-UHFFFAOYSA-J
MW558.43 g/mol
LogP-0.14
Rot. Bonds6

About 6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;tris(prop-2-enoate);titanium(4+)

6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;tris(prop-2-enoate);titanium(4+) (PubChem CID 159699213) has the molecular formula C27H26O8STi and a molecular weight of 558.43 g/mol. Its IUPAC name is 6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;tris(prop-2-enoate);titanium(4+).

Molecular Properties

Compound Name6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;tris(prop-2-enoate);titanium(4+)
PubChem CID159699213
Molecular FormulaC27H26O8STi
Molecular Weight558.43 g/mol
Exact Mass558.08
IUPAC Name6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;tris(prop-2-enoate);titanium(4+)
SMILESC=CC(=O)[O-].C=CC(=O)[O-].C=CC(=O)[O-].O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.[Ti+4]
InChIInChI=1S/C18H18O2S.3C3H4O2.Ti/c19-18(20)16-8-11-7-15(16)17(9-11)21-14-6-5-12-3-1-2-4-13(12)10-14;3*1-2-3(4)5;/h1-6,10-11,15-17H,7-9H2,(H,19,20);3*2H,1H2,(H,4,5);/q;;;;+4/p-4
InChIKeyMXKGMMPPWXBHLD-UHFFFAOYSA-J
XLogP-0.14
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.43
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;tris(prop-2-enoate);titanium(4+)?
The IUPAC name of 6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;tris(prop-2-enoate);titanium(4+) (CID 159699213) is 6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;tris(prop-2-enoate);titanium(4+).
What is the SMILES notation for 6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;tris(prop-2-enoate);titanium(4+)?
The canonical SMILES for 6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;tris(prop-2-enoate);titanium(4+) is C=CC(=O)[O-].C=CC(=O)[O-].C=CC(=O)[O-].O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.[Ti+4].
What is the InChIKey of 6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;tris(prop-2-enoate);titanium(4+)?
The InChIKey is MXKGMMPPWXBHLD-UHFFFAOYSA-J. The full InChI is InChI=1S/C18H18O2S.3C3H4O2.Ti/c19-18(20)16-8-11-7-15(16)17(9-11)21-14-6-5-12-3-1-2-4-13(12)10-14;3*1-2-3(4)5;/h1-6,10-11,15-17H,7-9H2,(H,19,20);3*2H,1H2,(H,4,5);/q;;;;+4/p-4.
What are the key properties of 6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;tris(prop-2-enoate);titanium(4+)?
6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;tris(prop-2-enoate);titanium(4+) has a molecular weight of 558.43 g/mol, XLogP of -0.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;tris(prop-2-enoate);titanium(4+) is sourced from PubChem (CID 159699213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).