CID 85472391

C27H31O9S2Tc — CID 85472391

IUPAC—
SMILESO=C(O)CCCc1ccc(C(=O)CCCCCS(=O)(=O)CCCCC(=O)[C]2[CH][CH][CH][CH]2)s1.[99Tc].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C24H31O6S2.3CO.Tc/c25-21(19-9-3-4-10-19)12-5-7-18-32(29,30)17-6-1-2-13-22(26)23-16-15-20(31-23)11-8-14-24(27)28;3*1-2;/h3-4,9-10,15-16H,1-2,5-8,11-14,17-18H2,(H,27,28);;;;/i;;;;1+1
InChIKeyUBYIJDAQLVHRJP-RCUQKECRSA-N
MW662.58 g/mol
LogP4.34
Rot. Bonds17

About CID 85472391

CID 85472391 (PubChem CID 85472391) has the molecular formula C27H31O9S2Tc and a molecular weight of 662.58 g/mol.

Molecular Properties

Compound NameCID 85472391
PubChem CID85472391
Molecular FormulaC27H31O9S2Tc
Molecular Weight662.58 g/mol
Exact Mass662.05
IUPAC Name—
SMILESO=C(O)CCCc1ccc(C(=O)CCCCCS(=O)(=O)CCCCC(=O)[C]2[CH][CH][CH][CH]2)s1.[99Tc].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C24H31O6S2.3CO.Tc/c25-21(19-9-3-4-10-19)12-5-7-18-32(29,30)17-6-1-2-13-22(26)23-16-15-20(31-23)11-8-14-24(27)28;3*1-2;/h3-4,9-10,15-16H,1-2,5-8,11-14,17-18H2,(H,27,28);;;;/i;;;;1+1
InChIKeyUBYIJDAQLVHRJP-RCUQKECRSA-N
XLogP4.34
TPSA165.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.58
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 85472391?
The IUPAC name of CID 85472391 (CID 85472391) is not available.
What is the SMILES notation for CID 85472391?
The canonical SMILES for CID 85472391 is O=C(O)CCCc1ccc(C(=O)CCCCCS(=O)(=O)CCCCC(=O)[C]2[CH][CH][CH][CH]2)s1.[99Tc].[C-]#[O+].[C-]#[O+].[C-]#[O+].
What is the InChIKey of CID 85472391?
The InChIKey is UBYIJDAQLVHRJP-RCUQKECRSA-N. The full InChI is InChI=1S/C24H31O6S2.3CO.Tc/c25-21(19-9-3-4-10-19)12-5-7-18-32(29,30)17-6-1-2-13-22(26)23-16-15-20(31-23)11-8-14-24(27)28;3*1-2;/h3-4,9-10,15-16H,1-2,5-8,11-14,17-18H2,(H,27,28);;;;/i;;;;1+1.
What are the key properties of CID 85472391?
CID 85472391 has a molecular weight of 662.58 g/mol, XLogP of 4.34, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 85472391 is sourced from PubChem (CID 85472391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).