CID 102146515

C28H18F6O6Sn — CID 102146515

IUPAC—
SMILESCOc1c(F)c(F)cc(C(=O)[O-])c1F.COc1c(F)c(F)cc(C(=O)[O-])c1F.[Sn+2].[c]1ccccc1.[c]1ccccc1
InChIInChI=1S/2C8H5F3O3.2C6H5.Sn/c2*1-14-7-5(10)3(8(12)13)2-4(9)6(7)11;2*1-2-4-6-5-3-1;/h2*2H,1H3,(H,12,13);2*1-5H;/q;;;;+2/p-2
InChIKeyBQDHONBXIJQVSZ-UHFFFAOYSA-L
MW683.15 g/mol
LogP3.54
Rot. Bonds4

About CID 102146515

CID 102146515 (PubChem CID 102146515) has the molecular formula C28H18F6O6Sn and a molecular weight of 683.15 g/mol.

Molecular Properties

Compound NameCID 102146515
PubChem CID102146515
Molecular FormulaC28H18F6O6Sn
Molecular Weight683.15 g/mol
Exact Mass684.00
IUPAC Name—
SMILESCOc1c(F)c(F)cc(C(=O)[O-])c1F.COc1c(F)c(F)cc(C(=O)[O-])c1F.[Sn+2].[c]1ccccc1.[c]1ccccc1
InChIInChI=1S/2C8H5F3O3.2C6H5.Sn/c2*1-14-7-5(10)3(8(12)13)2-4(9)6(7)11;2*1-2-4-6-5-3-1;/h2*2H,1H3,(H,12,13);2*1-5H;/q;;;;+2/p-2
InChIKeyBQDHONBXIJQVSZ-UHFFFAOYSA-L
XLogP3.54
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.15
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 102146515?
The IUPAC name of CID 102146515 (CID 102146515) is not available.
What is the SMILES notation for CID 102146515?
The canonical SMILES for CID 102146515 is COc1c(F)c(F)cc(C(=O)[O-])c1F.COc1c(F)c(F)cc(C(=O)[O-])c1F.[Sn+2].[c]1ccccc1.[c]1ccccc1.
What is the InChIKey of CID 102146515?
The InChIKey is BQDHONBXIJQVSZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H5F3O3.2C6H5.Sn/c2*1-14-7-5(10)3(8(12)13)2-4(9)6(7)11;2*1-2-4-6-5-3-1;/h2*2H,1H3,(H,12,13);2*1-5H;/q;;;;+2/p-2.
What are the key properties of CID 102146515?
CID 102146515 has a molecular weight of 683.15 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102146515 is sourced from PubChem (CID 102146515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).