2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonylnaphthalene

C17H21BrO2S — CID 65017357

IUPAC2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonylnaphthalene
SMILESCC(C)(C)C(CBr)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H21BrO2S/c1-17(2,3)15(11-18)12-21(19,20)16-9-8-13-6-4-5-7-14(13)10-16/h4-10,15H,11-12H2,1-3H3
InChIKeyUKVHDHNYJOXHAF-UHFFFAOYSA-N
MW369.32 g/mol
LogP4.67
Rot. Bonds4

About 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonylnaphthalene

2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonylnaphthalene (PubChem CID 65017357) has the molecular formula C17H21BrO2S and a molecular weight of 369.32 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonylnaphthalene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonylnaphthalene
PubChem CID65017357
Molecular FormulaC17H21BrO2S
Molecular Weight369.32 g/mol
Exact Mass368.04
IUPAC Name2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonylnaphthalene
SMILESCC(C)(C)C(CBr)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H21BrO2S/c1-17(2,3)15(11-18)12-21(19,20)16-9-8-13-6-4-5-7-14(13)10-16/h4-10,15H,11-12H2,1-3H3
InChIKeyUKVHDHNYJOXHAF-UHFFFAOYSA-N
XLogP4.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonylnaphthalene?
The IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonylnaphthalene (CID 65017357) is 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonylnaphthalene.
What is the SMILES notation for 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonylnaphthalene?
The canonical SMILES for 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonylnaphthalene is CC(C)(C)C(CBr)CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonylnaphthalene?
The InChIKey is UKVHDHNYJOXHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO2S/c1-17(2,3)15(11-18)12-21(19,20)16-9-8-13-6-4-5-7-14(13)10-16/h4-10,15H,11-12H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonylnaphthalene?
2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonylnaphthalene has a molecular weight of 369.32 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonylnaphthalene is sourced from PubChem (CID 65017357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).