sodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate

C10H10INaO5S — CID 20582546

IUPACsodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate
SMILESCc1ccc(OC(=O)CCI)cc1SOO[O-].[Na+]
InChIInChI=1S/C10H11IO5S.Na/c1-7-2-3-8(14-10(12)4-5-11)6-9(7)17-16-15-13;/h2-3,6,13H,4-5H2,1H3;/q;+1/p-1
InChIKeyDLHCPWLROISXRZ-UHFFFAOYSA-M
MW392.15 g/mol
LogP-1.04
Rot. Bonds6

About sodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate

sodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate (PubChem CID 20582546) has the molecular formula C10H10INaO5S and a molecular weight of 392.15 g/mol. Its IUPAC name is sodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate.

Molecular Properties

Compound Namesodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate
PubChem CID20582546
Molecular FormulaC10H10INaO5S
Molecular Weight392.15 g/mol
Exact Mass391.92
IUPAC Namesodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate
SMILESCc1ccc(OC(=O)CCI)cc1SOO[O-].[Na+]
InChIInChI=1S/C10H11IO5S.Na/c1-7-2-3-8(14-10(12)4-5-11)6-9(7)17-16-15-13;/h2-3,6,13H,4-5H2,1H3;/q;+1/p-1
InChIKeyDLHCPWLROISXRZ-UHFFFAOYSA-M
XLogP-1.04
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.15
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate?
The IUPAC name of sodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate (CID 20582546) is sodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate.
What is the SMILES notation for sodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate?
The canonical SMILES for sodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate is Cc1ccc(OC(=O)CCI)cc1SOO[O-].[Na+].
What is the InChIKey of sodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate?
The InChIKey is DLHCPWLROISXRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11IO5S.Na/c1-7-2-3-8(14-10(12)4-5-11)6-9(7)17-16-15-13;/h2-3,6,13H,4-5H2,1H3;/q;+1/p-1.
What are the key properties of sodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate?
sodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate has a molecular weight of 392.15 g/mol, XLogP of -1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate is sourced from PubChem (CID 20582546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).