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

C9H10BrNaO6S2 — CID 20688431

IUPACsodium (3-methyl-4-oxidoperoxysulfanylphenyl) 2-bromoethanesulfonate
SMILESCc1cc(OS(=O)(=O)CCBr)ccc1SOO[O-].[Na+]
InChIInChI=1S/C9H11BrO6S2.Na/c1-7-6-8(14-18(12,13)5-4-10)2-3-9(7)17-16-15-11;/h2-3,6,11H,4-5H2,1H3;/q;+1/p-1
InChIKeyRMRADVNNIPELQU-UHFFFAOYSA-M
MW381.20 g/mol
LogP-1.67
Rot. Bonds7

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

sodium (3-methyl-4-oxidoperoxysulfanylphenyl) 2-bromoethanesulfonate (PubChem CID 20688431) has the molecular formula C9H10BrNaO6S2 and a molecular weight of 381.20 g/mol. Its IUPAC name is sodium (3-methyl-4-oxidoperoxysulfanylphenyl) 2-bromoethanesulfonate.

Molecular Properties

Compound Namesodium (3-methyl-4-oxidoperoxysulfanylphenyl) 2-bromoethanesulfonate
PubChem CID20688431
Molecular FormulaC9H10BrNaO6S2
Molecular Weight381.20 g/mol
Exact Mass379.90
IUPAC Namesodium (3-methyl-4-oxidoperoxysulfanylphenyl) 2-bromoethanesulfonate
SMILESCc1cc(OS(=O)(=O)CCBr)ccc1SOO[O-].[Na+]
InChIInChI=1S/C9H11BrO6S2.Na/c1-7-6-8(14-18(12,13)5-4-10)2-3-9(7)17-16-15-11;/h2-3,6,11H,4-5H2,1H3;/q;+1/p-1
InChIKeyRMRADVNNIPELQU-UHFFFAOYSA-M
XLogP-1.67
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium 4-(2-bromoethylsulfonyl)-2-methyl-1-oxidoperoxysulfanylbenzene
CID 20688419
sodium 1-(2-bromoethylsulfonyl)-2-methyl-4-oxidoperoxysulfanylbenzene
CID 20688425
[2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate
CID 20688442
sodium (4-methyl-3-oxidoperoxysulfanylphenyl) 3-iodopropanoate
CID 20582546
sodium N-(2-bromoethyl)-2,5-dimethyl-4-oxidoperoxysulfanylbenzenecarbothioamide
CID 20688453
sodium (3,5-dimethyl-4-oxidoperoxysulfanylphenyl) 3-bromopropanoate
CID 20688554
[3-[(3-iodo-2-oxopropylidene)amino]-4-(trioxidanylsulfanyl)phenyl] 2-iodoethanesulfonate
CID 20654888
[3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate
CID 21102713
2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721630
disodium;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-(4-methyl-3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate
CID 59584081
(3-aminophenyl) bromomethanesulfonate
CID 154200053
sodium;(4-aminophenyl) ethanesulfonate;hydride
CID 175557796

Frequently Asked Questions

What is the IUPAC name of sodium (3-methyl-4-oxidoperoxysulfanylphenyl) 2-bromoethanesulfonate?
The IUPAC name of sodium (3-methyl-4-oxidoperoxysulfanylphenyl) 2-bromoethanesulfonate (CID 20688431) is sodium (3-methyl-4-oxidoperoxysulfanylphenyl) 2-bromoethanesulfonate.
What is the SMILES notation for sodium (3-methyl-4-oxidoperoxysulfanylphenyl) 2-bromoethanesulfonate?
The canonical SMILES for sodium (3-methyl-4-oxidoperoxysulfanylphenyl) 2-bromoethanesulfonate is Cc1cc(OS(=O)(=O)CCBr)ccc1SOO[O-].[Na+].
What is the InChIKey of sodium (3-methyl-4-oxidoperoxysulfanylphenyl) 2-bromoethanesulfonate?
The InChIKey is RMRADVNNIPELQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11BrO6S2.Na/c1-7-6-8(14-18(12,13)5-4-10)2-3-9(7)17-16-15-11;/h2-3,6,11H,4-5H2,1H3;/q;+1/p-1.
What are the key properties of sodium (3-methyl-4-oxidoperoxysulfanylphenyl) 2-bromoethanesulfonate?
sodium (3-methyl-4-oxidoperoxysulfanylphenyl) 2-bromoethanesulfonate has a molecular weight of 381.20 g/mol, XLogP of -1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3-methyl-4-oxidoperoxysulfanylphenyl) 2-bromoethanesulfonate is sourced from PubChem (CID 20688431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).