CID 6338116

C19H19O3SSn — CID 6338116

IUPAC—
SMILESCS(=O)(=O)O.c1ccc([Sn](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C6H5.CH4O3S.Sn/c3*1-2-4-6-5-3-1;1-5(2,3)4;/h3*1-5H;1H3,(H,2,3,4);
InChIKeyCVRXMSHIIDVADJ-UHFFFAOYSA-N
MW446.14 g/mol
LogP1.71
Rot. Bonds3

About CID 6338116

CID 6338116 (PubChem CID 6338116) has the molecular formula C19H19O3SSn and a molecular weight of 446.14 g/mol.

Molecular Properties

Compound NameCID 6338116
PubChem CID6338116
Molecular FormulaC19H19O3SSn
Molecular Weight446.14 g/mol
Exact Mass447.01
IUPAC Name—
SMILESCS(=O)(=O)O.c1ccc([Sn](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C6H5.CH4O3S.Sn/c3*1-2-4-6-5-3-1;1-5(2,3)4;/h3*1-5H;1H3,(H,2,3,4);
InChIKeyCVRXMSHIIDVADJ-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.14
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 CID 6338116?
The IUPAC name of CID 6338116 (CID 6338116) is not available.
What is the SMILES notation for CID 6338116?
The canonical SMILES for CID 6338116 is CS(=O)(=O)O.c1ccc([Sn](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 6338116?
The InChIKey is CVRXMSHIIDVADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H5.CH4O3S.Sn/c3*1-2-4-6-5-3-1;1-5(2,3)4;/h3*1-5H;1H3,(H,2,3,4);.
What are the key properties of CID 6338116?
CID 6338116 has a molecular weight of 446.14 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6338116 is sourced from PubChem (CID 6338116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).