2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid

C10H13BrO3S — CID 115053064

IUPAC2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)c1cccc(Br)c1
InChIInChI=1S/C10H13BrO3S/c1-10(2,7-15(12,13)14)8-4-3-5-9(11)6-8/h3-6H,7H2,1-2H3,(H,12,13,14)
InChIKeyNHRUPBFVDMOFDG-UHFFFAOYSA-N
MW293.18 g/mol
LogP2.61
Rot. Bonds3

About 2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid

2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid (PubChem CID 115053064) has the molecular formula C10H13BrO3S and a molecular weight of 293.18 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid
PubChem CID115053064
Molecular FormulaC10H13BrO3S
Molecular Weight293.18 g/mol
Exact Mass291.98
IUPAC Name2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)c1cccc(Br)c1
InChIInChI=1S/C10H13BrO3S/c1-10(2,7-15(12,13)14)8-4-3-5-9(11)6-8/h3-6H,7H2,1-2H3,(H,12,13,14)
InChIKeyNHRUPBFVDMOFDG-UHFFFAOYSA-N
XLogP2.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.18
LogP ≤ 52.61
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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Related Compounds

2-(3-chlorophenyl)-2-methylpropane-1-sulfonic acid
CID 115046431
2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
CID 159924139
O-[2-(3-bromophenyl)-2-methylpropyl]hydroxylamine
CID 83693076
3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
CID 115164417
(2S)-2-amino-2-(3-bromophenyl)propan-1-ol
CID 66931490
2-(3-bromophenyl)propan-2-ol;ethanol
CID 144557078
1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea
CID 115193202
2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride
CID 117048084
methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142674
3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid
CID 115218396
(2R)-2-(3-bromophenyl)-2-fluoropropan-1-ol
CID 142383072
2-[2-(3-bromophenyl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine
CID 111096283

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid (CID 115053064) is 2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid is CC(C)(CS(=O)(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid?
The InChIKey is NHRUPBFVDMOFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3S/c1-10(2,7-15(12,13)14)8-4-3-5-9(11)6-8/h3-6H,7H2,1-2H3,(H,12,13,14).
What are the key properties of 2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid?
2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid has a molecular weight of 293.18 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 115053064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).