CID 67784645

C27H23O4Sn — CID 67784645

IUPAC—
SMILESCC(=O)Oc1ccccc1C(=O)O.c1ccc([Sn](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C9H8O4.3C6H5.Sn/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;3*1-2-4-6-5-3-1;/h2-5H,1H3,(H,11,12);3*1-5H;
InChIKeyOOLXNVYZVGWNBC-UHFFFAOYSA-N
MW530.19 g/mol
LogP3.51
Rot. Bonds5

About CID 67784645

CID 67784645 (PubChem CID 67784645) has the molecular formula C27H23O4Sn and a molecular weight of 530.19 g/mol.

Molecular Properties

Compound NameCID 67784645
PubChem CID67784645
Molecular FormulaC27H23O4Sn
Molecular Weight530.19 g/mol
Exact Mass531.06
IUPAC Name—
SMILESCC(=O)Oc1ccccc1C(=O)O.c1ccc([Sn](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C9H8O4.3C6H5.Sn/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;3*1-2-4-6-5-3-1;/h2-5H,1H3,(H,11,12);3*1-5H;
InChIKeyOOLXNVYZVGWNBC-UHFFFAOYSA-N
XLogP3.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.19
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 67784645?
The IUPAC name of CID 67784645 (CID 67784645) is not available.
What is the SMILES notation for CID 67784645?
The canonical SMILES for CID 67784645 is CC(=O)Oc1ccccc1C(=O)O.c1ccc([Sn](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 67784645?
The InChIKey is OOLXNVYZVGWNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.3C6H5.Sn/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;3*1-2-4-6-5-3-1;/h2-5H,1H3,(H,11,12);3*1-5H;.
What are the key properties of CID 67784645?
CID 67784645 has a molecular weight of 530.19 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67784645 is sourced from PubChem (CID 67784645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).