CID 173341839

C25H21O6SSn — CID 173341839

IUPAC—
SMILESO=C(O)c1cc(S(=O)(=O)O)ccc1O.c1ccc([Sn](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C7H6O6S.3C6H5.Sn/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;3*1-2-4-6-5-3-1;/h1-3,8H,(H,9,10)(H,11,12,13);3*1-5H;
InChIKeyJMAVDODMEWZYKT-UHFFFAOYSA-N
MW568.22 g/mol
LogP2.54
Rot. Bonds5

About CID 173341839

CID 173341839 (PubChem CID 173341839) has the molecular formula C25H21O6SSn and a molecular weight of 568.22 g/mol.

Molecular Properties

Compound NameCID 173341839
PubChem CID173341839
Molecular FormulaC25H21O6SSn
Molecular Weight568.22 g/mol
Exact Mass569.01
IUPAC Name—
SMILESO=C(O)c1cc(S(=O)(=O)O)ccc1O.c1ccc([Sn](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C7H6O6S.3C6H5.Sn/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;3*1-2-4-6-5-3-1;/h1-3,8H,(H,9,10)(H,11,12,13);3*1-5H;
InChIKeyJMAVDODMEWZYKT-UHFFFAOYSA-N
XLogP2.54
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.22
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;2-hydroxy-5-sulfobenzoic acid;titanium(2+)
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Frequently Asked Questions

What is the IUPAC name of CID 173341839?
The IUPAC name of CID 173341839 (CID 173341839) is not available.
What is the SMILES notation for CID 173341839?
The canonical SMILES for CID 173341839 is O=C(O)c1cc(S(=O)(=O)O)ccc1O.c1ccc([Sn](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 173341839?
The InChIKey is JMAVDODMEWZYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.3C6H5.Sn/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;3*1-2-4-6-5-3-1;/h1-3,8H,(H,9,10)(H,11,12,13);3*1-5H;.
What are the key properties of CID 173341839?
CID 173341839 has a molecular weight of 568.22 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173341839 is sourced from PubChem (CID 173341839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).