3-bromo-4-methylsulfonylbenzenesulfonic acid

C7H7BrO5S2 — CID 87178375

IUPAC3-bromo-4-methylsulfonylbenzenesulfonic acid
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)O)cc1Br
InChIInChI=1S/C7H7BrO5S2/c1-14(9,10)7-3-2-5(4-6(7)8)15(11,12)13/h2-4H,1H3,(H,11,12,13)
InChIKeyNSTQTPJMBDNENG-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.10
Rot. Bonds2

About 3-bromo-4-methylsulfonylbenzenesulfonic acid

3-bromo-4-methylsulfonylbenzenesulfonic acid (PubChem CID 87178375) has the molecular formula C7H7BrO5S2 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-bromo-4-methylsulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-bromo-4-methylsulfonylbenzenesulfonic acid
PubChem CID87178375
Molecular FormulaC7H7BrO5S2
Molecular Weight315.17 g/mol
Exact Mass313.89
IUPAC Name3-bromo-4-methylsulfonylbenzenesulfonic acid
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)O)cc1Br
InChIInChI=1S/C7H7BrO5S2/c1-14(9,10)7-3-2-5(4-6(7)8)15(11,12)13/h2-4H,1H3,(H,11,12,13)
InChIKeyNSTQTPJMBDNENG-UHFFFAOYSA-N
XLogP1.10
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4-methylsulfonylbenzenesulfonic acid?
The IUPAC name of 3-bromo-4-methylsulfonylbenzenesulfonic acid (CID 87178375) is 3-bromo-4-methylsulfonylbenzenesulfonic acid.
What is the SMILES notation for 3-bromo-4-methylsulfonylbenzenesulfonic acid?
The canonical SMILES for 3-bromo-4-methylsulfonylbenzenesulfonic acid is CS(=O)(=O)c1ccc(S(=O)(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-methylsulfonylbenzenesulfonic acid?
The InChIKey is NSTQTPJMBDNENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO5S2/c1-14(9,10)7-3-2-5(4-6(7)8)15(11,12)13/h2-4H,1H3,(H,11,12,13).
What are the key properties of 3-bromo-4-methylsulfonylbenzenesulfonic acid?
3-bromo-4-methylsulfonylbenzenesulfonic acid has a molecular weight of 315.17 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylsulfonylbenzenesulfonic acid is sourced from PubChem (CID 87178375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).