1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene

C16H25BrO3S — CID 106734632

IUPAC1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene
SMILESCOc1cccc(CC(CBr)CCS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C16H25BrO3S/c1-16(2,3)21(18,19)9-8-14(12-17)10-13-6-5-7-15(11-13)20-4/h5-7,11,14H,8-10,12H2,1-4H3
InChIKeyGBSDAUGAQOFSPC-UHFFFAOYSA-N
MW377.34 g/mol
LogP3.85
Rot. Bonds7

About 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene

1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene (PubChem CID 106734632) has the molecular formula C16H25BrO3S and a molecular weight of 377.34 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene
PubChem CID106734632
Molecular FormulaC16H25BrO3S
Molecular Weight377.34 g/mol
Exact Mass376.07
IUPAC Name1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene
SMILESCOc1cccc(CC(CBr)CCS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C16H25BrO3S/c1-16(2,3)21(18,19)9-8-14(12-17)10-13-6-5-7-15(11-13)20-4/h5-7,11,14H,8-10,12H2,1-4H3
InChIKeyGBSDAUGAQOFSPC-UHFFFAOYSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene
CID 66041331
1-[2-(bromomethyl)-5-methoxypentyl]-3-methoxybenzene
CID 66041333
1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene
CID 106734615
1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene
CID 66048810
2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine
CID 62529808
2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol
CID 106734381
1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene
CID 66043341
4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol
CID 106734378
5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole
CID 66041537
1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene
CID 66048149
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene
CID 66042304

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene (CID 106734632) is 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene is COc1cccc(CC(CBr)CCS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene?
The InChIKey is GBSDAUGAQOFSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO3S/c1-16(2,3)21(18,19)9-8-14(12-17)10-13-6-5-7-15(11-13)20-4/h5-7,11,14H,8-10,12H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene?
1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene has a molecular weight of 377.34 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene is sourced from PubChem (CID 106734632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).