sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate

C11H12BrNaO5S — CID 20688554

IUPACsodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate
SMILESCc1cc(OC(=O)CCBr)cc(C)c1SOO[O-].[Na+]
InChIInChI=1S/C11H13BrO5S.Na/c1-7-5-9(15-10(13)3-4-12)6-8(2)11(7)18-17-16-14;/h5-6,14H,3-4H2,1-2H3;/q;+1/p-1
InChIKeyLXCGIDKOOSYLDT-UHFFFAOYSA-M
MW359.17 g/mol
LogP-0.77
Rot. Bonds6

About sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate

sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate (PubChem CID 20688554) has the molecular formula C11H12BrNaO5S and a molecular weight of 359.17 g/mol. Its IUPAC name is sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate.

Molecular Properties

Compound Namesodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate
PubChem CID20688554
Molecular FormulaC11H12BrNaO5S
Molecular Weight359.17 g/mol
Exact Mass357.95
IUPAC Namesodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate
SMILESCc1cc(OC(=O)CCBr)cc(C)c1SOO[O-].[Na+]
InChIInChI=1S/C11H13BrO5S.Na/c1-7-5-9(15-10(13)3-4-12)6-8(2)11(7)18-17-16-14;/h5-6,14H,3-4H2,1-2H3;/q;+1/p-1
InChIKeyLXCGIDKOOSYLDT-UHFFFAOYSA-M
XLogP-0.77
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate?
The IUPAC name of sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate (CID 20688554) is sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate.
What is the SMILES notation for sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate?
The canonical SMILES for sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate is Cc1cc(OC(=O)CCBr)cc(C)c1SOO[O-].[Na+].
What is the InChIKey of sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate?
The InChIKey is LXCGIDKOOSYLDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13BrO5S.Na/c1-7-5-9(15-10(13)3-4-12)6-8(2)11(7)18-17-16-14;/h5-6,14H,3-4H2,1-2H3;/q;+1/p-1.
What are the key properties of sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate?
sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate has a molecular weight of 359.17 g/mol, XLogP of -0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate is sourced from PubChem (CID 20688554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).