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

C11H12ClNaO5S — CID 20688596

IUPACsodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-chloropropanoate
SMILESCc1cc(OC(=O)CCCl)cc(C)c1SOO[O-].[Na+]
InChIInChI=1S/C11H13ClO5S.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
InChIKeyRNVUWVWUXSXNML-UHFFFAOYSA-M
MW314.72 g/mol
LogP-0.93
Rot. Bonds6

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

sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-chloropropanoate (PubChem CID 20688596) has the molecular formula C11H12ClNaO5S and a molecular weight of 314.72 g/mol. Its IUPAC name is sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-chloropropanoate.

Molecular Properties

Compound Namesodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-chloropropanoate
PubChem CID20688596
Molecular FormulaC11H12ClNaO5S
Molecular Weight314.72 g/mol
Exact Mass314.00
IUPAC Namesodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-chloropropanoate
SMILESCc1cc(OC(=O)CCCl)cc(C)c1SOO[O-].[Na+]
InChIInChI=1S/C11H13ClO5S.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
InChIKeyRNVUWVWUXSXNML-UHFFFAOYSA-M
XLogP-0.93
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 5-0.93
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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Related Compounds

sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate
CID 20688554
(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate
CID 54792702
sodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate
CID 20582546
(3,5-dimethylphenyl) 5-chloropentanoate
CID 532701
sodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate
CID 20688558
(4-butanoyloxy-3,5-dimethylphenyl) butanoate
CID 54238808
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate
CID 91711580
[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
CID 46863601
(4-amino-3-methylphenyl) butanoate
CID 70345434
5-(3,5-dimethylphenoxy)-5-oxopentanoic acid
CID 94263257
(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19170867

Frequently Asked Questions

What is the IUPAC name of sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-chloropropanoate?
The IUPAC name of sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-chloropropanoate (CID 20688596) is sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-chloropropanoate.
What is the SMILES notation for sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-chloropropanoate?
The canonical SMILES for sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-chloropropanoate is Cc1cc(OC(=O)CCCl)cc(C)c1SOO[O-].[Na+].
What is the InChIKey of sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-chloropropanoate?
The InChIKey is RNVUWVWUXSXNML-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13ClO5S.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-chloropropanoate?
sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-chloropropanoate has a molecular weight of 314.72 g/mol, XLogP of -0.93, 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-chloropropanoate is sourced from PubChem (CID 20688596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).