2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid

C13H16Br2O3S — CID 88700265

IUPAC2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC2C(C)(C)C2(Br)Br)c1
InChIInChI=1S/C13H16Br2O3S/c1-8-4-5-10(19(16,17)18)9(6-8)7-11-12(2,3)13(11,14)15/h4-6,11H,7H2,1-3H3,(H,16,17,18)
InChIKeyHINCMOYGEOAYKG-UHFFFAOYSA-N
MW412.14 g/mol
LogP3.93
Rot. Bonds3

About 2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid

2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid (PubChem CID 88700265) has the molecular formula C13H16Br2O3S and a molecular weight of 412.14 g/mol. Its IUPAC name is 2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid
PubChem CID88700265
Molecular FormulaC13H16Br2O3S
Molecular Weight412.14 g/mol
Exact Mass409.92
IUPAC Name2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC2C(C)(C)C2(Br)Br)c1
InChIInChI=1S/C13H16Br2O3S/c1-8-4-5-10(19(16,17)18)9(6-8)7-11-12(2,3)13(11,14)15/h4-6,11H,7H2,1-3H3,(H,16,17,18)
InChIKeyHINCMOYGEOAYKG-UHFFFAOYSA-N
XLogP3.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.14
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid
CID 54256108
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958
2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 134537896
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid
CID 87411063
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine
CID 173060595
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid (CID 88700265) is 2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CC2C(C)(C)C2(Br)Br)c1.
What is the InChIKey of 2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid?
The InChIKey is HINCMOYGEOAYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2O3S/c1-8-4-5-10(19(16,17)18)9(6-8)7-11-12(2,3)13(11,14)15/h4-6,11H,7H2,1-3H3,(H,16,17,18).
What are the key properties of 2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid?
2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid has a molecular weight of 412.14 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 88700265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).