2-methyl-4,5-disulfinobenzenesulfonic acid;uranium

C7H8O7S3U — CID 23591718

IUPAC2-methyl-4,5-disulfinobenzenesulfonic acid;uranium
SMILESCc1cc(S(=O)O)c(S(=O)O)cc1S(=O)(=O)O.[U]
InChIInChI=1S/C7H8O7S3.U/c1-4-2-5(15(8)9)6(16(10)11)3-7(4)17(12,13)14;/h2-3H,1H3,(H,8,9)(H,10,11)(H,12,13,14);
InChIKeyZVTJQYMLRLDWQA-UHFFFAOYSA-N
MW538.36 g/mol
LogP0.40
Rot. Bonds3

About 2-methyl-4,5-disulfinobenzenesulfonic acid;uranium

2-methyl-4,5-disulfinobenzenesulfonic acid;uranium (PubChem CID 23591718) has the molecular formula C7H8O7S3U and a molecular weight of 538.36 g/mol. Its IUPAC name is 2-methyl-4,5-disulfinobenzenesulfonic acid;uranium.

Molecular Properties

Compound Name2-methyl-4,5-disulfinobenzenesulfonic acid;uranium
PubChem CID23591718
Molecular FormulaC7H8O7S3U
Molecular Weight538.36 g/mol
Exact Mass537.99
IUPAC Name2-methyl-4,5-disulfinobenzenesulfonic acid;uranium
SMILESCc1cc(S(=O)O)c(S(=O)O)cc1S(=O)(=O)O.[U]
InChIInChI=1S/C7H8O7S3.U/c1-4-2-5(15(8)9)6(16(10)11)3-7(4)17(12,13)14;/h2-3H,1H3,(H,8,9)(H,10,11)(H,12,13,14);
InChIKeyZVTJQYMLRLDWQA-UHFFFAOYSA-N
XLogP0.40
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.36
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5-disulfinobenzenesulfonic acid;uranium?
The IUPAC name of 2-methyl-4,5-disulfinobenzenesulfonic acid;uranium (CID 23591718) is 2-methyl-4,5-disulfinobenzenesulfonic acid;uranium.
What is the SMILES notation for 2-methyl-4,5-disulfinobenzenesulfonic acid;uranium?
The canonical SMILES for 2-methyl-4,5-disulfinobenzenesulfonic acid;uranium is Cc1cc(S(=O)O)c(S(=O)O)cc1S(=O)(=O)O.[U].
What is the InChIKey of 2-methyl-4,5-disulfinobenzenesulfonic acid;uranium?
The InChIKey is ZVTJQYMLRLDWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O7S3.U/c1-4-2-5(15(8)9)6(16(10)11)3-7(4)17(12,13)14;/h2-3H,1H3,(H,8,9)(H,10,11)(H,12,13,14);.
What are the key properties of 2-methyl-4,5-disulfinobenzenesulfonic acid;uranium?
2-methyl-4,5-disulfinobenzenesulfonic acid;uranium has a molecular weight of 538.36 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5-disulfinobenzenesulfonic acid;uranium is sourced from PubChem (CID 23591718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).