3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid

C7H9BrO3S — CID 175868560

IUPAC3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1(S(=O)(=O)O)C=C(Br)C=CC1
InChIInChI=1S/C7H9BrO3S/c1-7(12(9,10)11)4-2-3-6(8)5-7/h2-3,5H,4H2,1H3,(H,9,10,11)
InChIKeyUGEIOJQXKYEHON-UHFFFAOYSA-N
MW253.12 g/mol
LogP1.87
Rot. Bonds1

About 3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid

3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 175868560) has the molecular formula C7H9BrO3S and a molecular weight of 253.12 g/mol. Its IUPAC name is 3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID175868560
Molecular FormulaC7H9BrO3S
Molecular Weight253.12 g/mol
Exact Mass251.95
IUPAC Name3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1(S(=O)(=O)O)C=C(Br)C=CC1
InChIInChI=1S/C7H9BrO3S/c1-7(12(9,10)11)4-2-3-6(8)5-7/h2-3,5H,4H2,1H3,(H,9,10,11)
InChIKeyUGEIOJQXKYEHON-UHFFFAOYSA-N
XLogP1.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.12
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid (CID 175868560) is 3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid is CC1(S(=O)(=O)O)C=C(Br)C=CC1.
What is the InChIKey of 3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is UGEIOJQXKYEHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO3S/c1-7(12(9,10)11)4-2-3-6(8)5-7/h2-3,5H,4H2,1H3,(H,9,10,11).
What are the key properties of 3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid?
3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 253.12 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 175868560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).