sodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate

C10H10INaO5S — CID 20582483

IUPACsodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate
SMILESCc1cc(SOO[O-])ccc1C(=O)OCCI.[Na+]
InChIInChI=1S/C10H11IO5S.Na/c1-7-6-8(17-16-15-13)2-3-9(7)10(12)14-5-4-11;/h2-3,6,13H,4-5H2,1H3;/q;+1/p-1
InChIKeyVNNAZFREFQLOBR-UHFFFAOYSA-M
MW392.15 g/mol
LogP-1.18
Rot. Bonds6

About sodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate

sodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate (PubChem CID 20582483) has the molecular formula C10H10INaO5S and a molecular weight of 392.15 g/mol. Its IUPAC name is sodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate.

Molecular Properties

Compound Namesodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate
PubChem CID20582483
Molecular FormulaC10H10INaO5S
Molecular Weight392.15 g/mol
Exact Mass391.92
IUPAC Namesodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate
SMILESCc1cc(SOO[O-])ccc1C(=O)OCCI.[Na+]
InChIInChI=1S/C10H11IO5S.Na/c1-7-6-8(17-16-15-13)2-3-9(7)10(12)14-5-4-11;/h2-3,6,13H,4-5H2,1H3;/q;+1/p-1
InChIKeyVNNAZFREFQLOBR-UHFFFAOYSA-M
XLogP-1.18
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 ≤ 5-1.18
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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate
CID 20582484
2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate
CID 58800743
ethyl 4-ethylsulfanyl-2-methylbenzoate
CID 91876396
sodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate
CID 20688558
sodium 1-(2-bromoethylsulfonyl)-2-methyl-4-oxidoperoxysulfanylbenzene
CID 20688425
2-iodoethyl 2-(methylamino)benzoate
CID 25050917
sodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide
CID 20688457
butyl 4-amino-2-methylbenzoate
CID 45089758
3-oxopropyl 2,4-dimethylbenzoate
CID 175056992
N-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide
CID 20688410
(3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate
CID 102979053
sodium 3-oxidoperoxysulfanylbenzoyl chloride
CID 18336390

Frequently Asked Questions

What is the IUPAC name of sodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate?
The IUPAC name of sodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate (CID 20582483) is sodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate.
What is the SMILES notation for sodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate?
The canonical SMILES for sodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate is Cc1cc(SOO[O-])ccc1C(=O)OCCI.[Na+].
What is the InChIKey of sodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate?
The InChIKey is VNNAZFREFQLOBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11IO5S.Na/c1-7-6-8(17-16-15-13)2-3-9(7)10(12)14-5-4-11;/h2-3,6,13H,4-5H2,1H3;/q;+1/p-1.
What are the key properties of sodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate?
sodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate has a molecular weight of 392.15 g/mol, XLogP of -1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate is sourced from PubChem (CID 20582483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).