disodium;2-iodo-3-methyl-5-sulfinatobenzoate

C8H5INa2O4S — CID 165455409

IUPACdisodium;2-iodo-3-methyl-5-sulfinatobenzoate
SMILESCc1cc(S(=O)[O-])cc(C(=O)[O-])c1I.[Na+].[Na+]
InChIInChI=1S/C8H7IO4S.2Na/c1-4-2-5(14(12)13)3-6(7(4)9)8(10)11;;/h2-3H,1H3,(H,10,11)(H,12,13);;/q;2*+1/p-2
InChIKeyWFDNSDKBTKBQNN-UHFFFAOYSA-L
MW370.08 g/mol
LogP-5.79
Rot. Bonds2

About disodium;2-iodo-3-methyl-5-sulfinatobenzoate

disodium;2-iodo-3-methyl-5-sulfinatobenzoate (PubChem CID 165455409) has the molecular formula C8H5INa2O4S and a molecular weight of 370.08 g/mol. Its IUPAC name is disodium;2-iodo-3-methyl-5-sulfinatobenzoate.

Molecular Properties

Compound Namedisodium;2-iodo-3-methyl-5-sulfinatobenzoate
PubChem CID165455409
Molecular FormulaC8H5INa2O4S
Molecular Weight370.08 g/mol
Exact Mass369.87
IUPAC Namedisodium;2-iodo-3-methyl-5-sulfinatobenzoate
SMILESCc1cc(S(=O)[O-])cc(C(=O)[O-])c1I.[Na+].[Na+]
InChIInChI=1S/C8H7IO4S.2Na/c1-4-2-5(14(12)13)3-6(7(4)9)8(10)11;;/h2-3H,1H3,(H,10,11)(H,12,13);;/q;2*+1/p-2
InChIKeyWFDNSDKBTKBQNN-UHFFFAOYSA-L
XLogP-5.79
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.08
LogP ≤ 5-5.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;2-iodo-3-methyl-5-sulfinatobenzoate?
The IUPAC name of disodium;2-iodo-3-methyl-5-sulfinatobenzoate (CID 165455409) is disodium;2-iodo-3-methyl-5-sulfinatobenzoate.
What is the SMILES notation for disodium;2-iodo-3-methyl-5-sulfinatobenzoate?
The canonical SMILES for disodium;2-iodo-3-methyl-5-sulfinatobenzoate is Cc1cc(S(=O)[O-])cc(C(=O)[O-])c1I.[Na+].[Na+].
What is the InChIKey of disodium;2-iodo-3-methyl-5-sulfinatobenzoate?
The InChIKey is WFDNSDKBTKBQNN-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H7IO4S.2Na/c1-4-2-5(14(12)13)3-6(7(4)9)8(10)11;;/h2-3H,1H3,(H,10,11)(H,12,13);;/q;2*+1/p-2.
What are the key properties of disodium;2-iodo-3-methyl-5-sulfinatobenzoate?
disodium;2-iodo-3-methyl-5-sulfinatobenzoate has a molecular weight of 370.08 g/mol, XLogP of -5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-iodo-3-methyl-5-sulfinatobenzoate is sourced from PubChem (CID 165455409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).