2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride

C9H12BrClO4S — CID 174951695

IUPAC2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride
SMILESCC(C)(Br)Oc1ccccc1S(=O)(=O)O.Cl
InChIInChI=1S/C9H11BrO4S.ClH/c1-9(2,10)14-7-5-3-4-6-8(7)15(11,12)13;/h3-6H,1-2H3,(H,11,12,13);1H
InChIKeyIGGHALHXAYJKFB-UHFFFAOYSA-N
MW331.62 g/mol
LogP2.86
Rot. Bonds3

About 2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride

2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride (PubChem CID 174951695) has the molecular formula C9H12BrClO4S and a molecular weight of 331.62 g/mol. Its IUPAC name is 2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride
PubChem CID174951695
Molecular FormulaC9H12BrClO4S
Molecular Weight331.62 g/mol
Exact Mass329.93
IUPAC Name2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride
SMILESCC(C)(Br)Oc1ccccc1S(=O)(=O)O.Cl
InChIInChI=1S/C9H11BrO4S.ClH/c1-9(2,10)14-7-5-3-4-6-8(7)15(11,12)13;/h3-6H,1-2H3,(H,11,12,13);1H
InChIKeyIGGHALHXAYJKFB-UHFFFAOYSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.62
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
2-butoxybenzenesulfonic acid
CID 22564598
2-methylsulfonyloxybenzenesulfonic acid
CID 14317974
2-octadecoxybenzenesulfonic acid
CID 154123523
sodium;hydride;2-(2-sulfophenoxy)benzenesulfonic acid
CID 175093945
2-carboxyoxybenzenesulfonic acid
CID 18950115
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid
CID 15936168
2-methylbenzenesulfonic acid
CID 6925
azane;2-phenoxybenzenesulfonic acid
CID 173031156
ethane;2-methylbenzenesulfonic acid
CID 54049338
2-methylbenzenesulfonic acid;nickel
CID 174250296
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride?
The IUPAC name of 2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride (CID 174951695) is 2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride.
What is the SMILES notation for 2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride?
The canonical SMILES for 2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride is CC(C)(Br)Oc1ccccc1S(=O)(=O)O.Cl.
What is the InChIKey of 2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride?
The InChIKey is IGGHALHXAYJKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO4S.ClH/c1-9(2,10)14-7-5-3-4-6-8(7)15(11,12)13;/h3-6H,1-2H3,(H,11,12,13);1H.
What are the key properties of 2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride?
2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride has a molecular weight of 331.62 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174951695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).