(4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid

C8H9BrO3S2 — CID 88825689

IUPAC(4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid
SMILESCc1cc(SCS(=O)(=O)O)ccc1Br
InChIInChI=1S/C8H9BrO3S2/c1-6-4-7(2-3-8(6)9)13-5-14(10,11)12/h2-4H,5H2,1H3,(H,10,11,12)
InChIKeyLQYQVNOXNVAJDM-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.69
Rot. Bonds3

About (4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid

(4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid (PubChem CID 88825689) has the molecular formula C8H9BrO3S2 and a molecular weight of 297.20 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid
PubChem CID88825689
Molecular FormulaC8H9BrO3S2
Molecular Weight297.20 g/mol
Exact Mass295.92
IUPAC Name(4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid
SMILESCc1cc(SCS(=O)(=O)O)ccc1Br
InChIInChI=1S/C8H9BrO3S2/c1-6-4-7(2-3-8(6)9)13-5-14(10,11)12/h2-4H,5H2,1H3,(H,10,11,12)
InChIKeyLQYQVNOXNVAJDM-UHFFFAOYSA-N
XLogP2.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid?
The IUPAC name of (4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid (CID 88825689) is (4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid.
What is the SMILES notation for (4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid?
The canonical SMILES for (4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid is Cc1cc(SCS(=O)(=O)O)ccc1Br.
What is the InChIKey of (4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid?
The InChIKey is LQYQVNOXNVAJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO3S2/c1-6-4-7(2-3-8(6)9)13-5-14(10,11)12/h2-4H,5H2,1H3,(H,10,11,12).
What are the key properties of (4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid?
(4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid has a molecular weight of 297.20 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid is sourced from PubChem (CID 88825689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).