methyl 4-bromocyclohexa-2,4-diene-1-sulfonate

C7H9BrO3S — CID 146837560

IUPACmethyl 4-bromocyclohexa-2,4-diene-1-sulfonate
SMILESCOS(=O)(=O)C1C=CC(Br)=CC1
InChIInChI=1S/C7H9BrO3S/c1-11-12(9,10)7-4-2-6(8)3-5-7/h2-4,7H,5H2,1H3
InChIKeySFKHNBWOAIHXMS-UHFFFAOYSA-N
MW253.12 g/mol
LogP1.57
Rot. Bonds2

About methyl 4-bromocyclohexa-2,4-diene-1-sulfonate

methyl 4-bromocyclohexa-2,4-diene-1-sulfonate (PubChem CID 146837560) has the molecular formula C7H9BrO3S and a molecular weight of 253.12 g/mol. Its IUPAC name is methyl 4-bromocyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Namemethyl 4-bromocyclohexa-2,4-diene-1-sulfonate
PubChem CID146837560
Molecular FormulaC7H9BrO3S
Molecular Weight253.12 g/mol
Exact Mass251.95
IUPAC Namemethyl 4-bromocyclohexa-2,4-diene-1-sulfonate
SMILESCOS(=O)(=O)C1C=CC(Br)=CC1
InChIInChI=1S/C7H9BrO3S/c1-11-12(9,10)7-4-2-6(8)3-5-7/h2-4,7H,5H2,1H3
InChIKeySFKHNBWOAIHXMS-UHFFFAOYSA-N
XLogP1.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.12
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromocyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of methyl 4-bromocyclohexa-2,4-diene-1-sulfonate (CID 146837560) is methyl 4-bromocyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for methyl 4-bromocyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for methyl 4-bromocyclohexa-2,4-diene-1-sulfonate is COS(=O)(=O)C1C=CC(Br)=CC1.
What is the InChIKey of methyl 4-bromocyclohexa-2,4-diene-1-sulfonate?
The InChIKey is SFKHNBWOAIHXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO3S/c1-11-12(9,10)7-4-2-6(8)3-5-7/h2-4,7H,5H2,1H3.
What are the key properties of methyl 4-bromocyclohexa-2,4-diene-1-sulfonate?
methyl 4-bromocyclohexa-2,4-diene-1-sulfonate has a molecular weight of 253.12 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromocyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 146837560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).