sodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate

C10H10BrNaO5S — CID 20688558

IUPACsodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate
SMILESCc1cc(SOO[O-])ccc1OC(=O)CCBr.[Na+]
InChIInChI=1S/C10H11BrO5S.Na/c1-7-6-8(17-16-15-13)2-3-9(7)14-10(12)4-5-11;/h2-3,6,13H,4-5H2,1H3;/q;+1/p-1
InChIKeyBCVXAGSLDCETGE-UHFFFAOYSA-M
MW345.15 g/mol
LogP-1.08
Rot. Bonds6

About sodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate

sodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate (PubChem CID 20688558) has the molecular formula C10H10BrNaO5S and a molecular weight of 345.15 g/mol. Its IUPAC name is sodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate.

Molecular Properties

Compound Namesodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate
PubChem CID20688558
Molecular FormulaC10H10BrNaO5S
Molecular Weight345.15 g/mol
Exact Mass343.93
IUPAC Namesodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate
SMILESCc1cc(SOO[O-])ccc1OC(=O)CCBr.[Na+]
InChIInChI=1S/C10H11BrO5S.Na/c1-7-6-8(17-16-15-13)2-3-9(7)14-10(12)4-5-11;/h2-3,6,13H,4-5H2,1H3;/q;+1/p-1
InChIKeyBCVXAGSLDCETGE-UHFFFAOYSA-M
XLogP-1.08
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 5-1.08
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
sodium 1-(2-bromoethylsulfonyl)-2-methyl-4-oxidoperoxysulfanylbenzene
CID 20688425
sodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate
CID 20582546
sodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate
CID 20582483
[2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate
CID 20688442
disodium;[3-ethyl-5,6-bis(oxidoperoxysulfanyl)pyrazin-2-yl] 3-bromopropanoate
CID 20688687
[4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate
CID 144542201
(2,4-dimethylphenyl) 3-aminopropanoate
CID 82112021
[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate
CID 90747453
N-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide
CID 20688410
3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide
CID 20688547
sodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide
CID 20688457

Frequently Asked Questions

What is the IUPAC name of sodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate?
The IUPAC name of sodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate (CID 20688558) is sodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate.
What is the SMILES notation for sodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate?
The canonical SMILES for sodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate is Cc1cc(SOO[O-])ccc1OC(=O)CCBr.[Na+].
What is the InChIKey of sodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate?
The InChIKey is BCVXAGSLDCETGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11BrO5S.Na/c1-7-6-8(17-16-15-13)2-3-9(7)14-10(12)4-5-11;/h2-3,6,13H,4-5H2,1H3;/q;+1/p-1.
What are the key properties of sodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate?
sodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate has a molecular weight of 345.15 g/mol, XLogP of -1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-methyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate is sourced from PubChem (CID 20688558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).