CID 173074049

C44H83O3SSn — CID 173074049

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCC([Sn])CCCCCCCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C37H75.C7H8O3S.Sn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6-2-4-7(5-3-6)11(8,9)10;/h37H,3-36H2,1-2H3;2-5H,1H3,(H,8,9,10);
InChIKeyOJZXOXRLMUGLKA-UHFFFAOYSA-N
MW810.92 g/mol
LogP15.49
Rot. Bonds35

About CID 173074049

CID 173074049 (PubChem CID 173074049) has the molecular formula C44H83O3SSn and a molecular weight of 810.92 g/mol.

Molecular Properties

Compound NameCID 173074049
PubChem CID173074049
Molecular FormulaC44H83O3SSn
Molecular Weight810.92 g/mol
Exact Mass811.51
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCC([Sn])CCCCCCCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C37H75.C7H8O3S.Sn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6-2-4-7(5-3-6)11(8,9)10;/h37H,3-36H2,1-2H3;2-5H,1H3,(H,8,9,10);
InChIKeyOJZXOXRLMUGLKA-UHFFFAOYSA-N
XLogP15.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.92
LogP ≤ 515.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173074049?
The IUPAC name of CID 173074049 (CID 173074049) is not available.
What is the SMILES notation for CID 173074049?
The canonical SMILES for CID 173074049 is CCCCCCCCCCCCCCCCCCC([Sn])CCCCCCCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of CID 173074049?
The InChIKey is OJZXOXRLMUGLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H75.C7H8O3S.Sn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6-2-4-7(5-3-6)11(8,9)10;/h37H,3-36H2,1-2H3;2-5H,1H3,(H,8,9,10);.
What are the key properties of CID 173074049?
CID 173074049 has a molecular weight of 810.92 g/mol, XLogP of 15.49, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173074049 is sourced from PubChem (CID 173074049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).