3-bromo-2-propan-2-yloxybenzenesulfonic acid

C9H11BrO4S — CID 174951694

IUPAC3-bromo-2-propan-2-yloxybenzenesulfonic acid
SMILESCC(C)Oc1c(Br)cccc1S(=O)(=O)O
InChIInChI=1S/C9H11BrO4S/c1-6(2)14-9-7(10)4-3-5-8(9)15(11,12)13/h3-6H,1-2H3,(H,11,12,13)
InChIKeyXQCBOXRZXNQJRH-UHFFFAOYSA-N
MW295.15 g/mol
LogP2.48
Rot. Bonds3

About 3-bromo-2-propan-2-yloxybenzenesulfonic acid

3-bromo-2-propan-2-yloxybenzenesulfonic acid (PubChem CID 174951694) has the molecular formula C9H11BrO4S and a molecular weight of 295.15 g/mol. Its IUPAC name is 3-bromo-2-propan-2-yloxybenzenesulfonic acid.

Molecular Properties

Compound Name3-bromo-2-propan-2-yloxybenzenesulfonic acid
PubChem CID174951694
Molecular FormulaC9H11BrO4S
Molecular Weight295.15 g/mol
Exact Mass293.96
IUPAC Name3-bromo-2-propan-2-yloxybenzenesulfonic acid
SMILESCC(C)Oc1c(Br)cccc1S(=O)(=O)O
InChIInChI=1S/C9H11BrO4S/c1-6(2)14-9-7(10)4-3-5-8(9)15(11,12)13/h3-6H,1-2H3,(H,11,12,13)
InChIKeyXQCBOXRZXNQJRH-UHFFFAOYSA-N
XLogP2.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 52.48
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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Related Compounds

3-bromo-2-methoxybenzenesulfonic acid
CID 174958366
3-bromo-2-tert-butylbenzenesulfonic acid
CID 174858905
naphthalene-1,5-disulfonic acid;silver
CID 88762000
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
3,5-dibromonaphthalene-1-sulfonic acid
CID 141427392
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]-2-methylpropan-2-amine
CID 63059393
potassium;hydride;3-hydroxy-2-methoxybenzenesulfonic acid
CID 175242674
naphthalene-1-sulfonic acid
CID 158712346
2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid
CID 87858666
3-bromo-2-(2-bromoethyl)benzenesulfonic acid
CID 53416711
(3R)-3-(2,6-dibromophenoxy)butanoic acid
CID 103547748
3-propan-2-ylbenzene-1,2-disulfonic acid
CID 21149752

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-propan-2-yloxybenzenesulfonic acid?
The IUPAC name of 3-bromo-2-propan-2-yloxybenzenesulfonic acid (CID 174951694) is 3-bromo-2-propan-2-yloxybenzenesulfonic acid.
What is the SMILES notation for 3-bromo-2-propan-2-yloxybenzenesulfonic acid?
The canonical SMILES for 3-bromo-2-propan-2-yloxybenzenesulfonic acid is CC(C)Oc1c(Br)cccc1S(=O)(=O)O.
What is the InChIKey of 3-bromo-2-propan-2-yloxybenzenesulfonic acid?
The InChIKey is XQCBOXRZXNQJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO4S/c1-6(2)14-9-7(10)4-3-5-8(9)15(11,12)13/h3-6H,1-2H3,(H,11,12,13).
What are the key properties of 3-bromo-2-propan-2-yloxybenzenesulfonic acid?
3-bromo-2-propan-2-yloxybenzenesulfonic acid has a molecular weight of 295.15 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-propan-2-yloxybenzenesulfonic acid is sourced from PubChem (CID 174951694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).