[2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate

C9H11BrO6S2 — CID 20688442

IUPAC[2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate
SMILESCc1cc(SOOO)ccc1OS(=O)(=O)CCBr
InChIInChI=1S/C9H11BrO6S2/c1-7-6-8(17-16-15-11)2-3-9(7)14-18(12,13)5-4-10/h2-3,6,11H,4-5H2,1H3
InChIKeyFPRYLGABTUFSOA-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.53
Rot. Bonds7

About [2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate

[2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate (PubChem CID 20688442) has the molecular formula C9H11BrO6S2 and a molecular weight of 359.22 g/mol. Its IUPAC name is [2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate.

Molecular Properties

Compound Name[2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate
PubChem CID20688442
Molecular FormulaC9H11BrO6S2
Molecular Weight359.22 g/mol
Exact Mass357.92
IUPAC Name[2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate
SMILESCc1cc(SOOO)ccc1OS(=O)(=O)CCBr
InChIInChI=1S/C9H11BrO6S2/c1-7-6-8(17-16-15-11)2-3-9(7)14-18(12,13)5-4-10/h2-3,6,11H,4-5H2,1H3
InChIKeyFPRYLGABTUFSOA-UHFFFAOYSA-N
XLogP2.53
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.53
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate?
The IUPAC name of [2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate (CID 20688442) is [2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate.
What is the SMILES notation for [2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate?
The canonical SMILES for [2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate is Cc1cc(SOOO)ccc1OS(=O)(=O)CCBr.
What is the InChIKey of [2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate?
The InChIKey is FPRYLGABTUFSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO6S2/c1-7-6-8(17-16-15-11)2-3-9(7)14-18(12,13)5-4-10/h2-3,6,11H,4-5H2,1H3.
What are the key properties of [2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate?
[2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate has a molecular weight of 359.22 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate is sourced from PubChem (CID 20688442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).