1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene

C14H21BrO3S — CID 65016802

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene
SMILESCOc1ccc(S(=O)(=O)CC(CBr)C(C)(C)C)cc1
InChIInChI=1S/C14H21BrO3S/c1-14(2,3)11(9-15)10-19(16,17)13-7-5-12(18-4)6-8-13/h5-8,11H,9-10H2,1-4H3
InChIKeyVPQDMFVIZVVHJF-UHFFFAOYSA-N
MW349.29 g/mol
LogP3.53
Rot. Bonds5

About 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene

1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene (PubChem CID 65016802) has the molecular formula C14H21BrO3S and a molecular weight of 349.29 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene
PubChem CID65016802
Molecular FormulaC14H21BrO3S
Molecular Weight349.29 g/mol
Exact Mass348.04
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene
SMILESCOc1ccc(S(=O)(=O)CC(CBr)C(C)(C)C)cc1
InChIInChI=1S/C14H21BrO3S/c1-14(2,3)11(9-15)10-19(16,17)13-7-5-12(18-4)6-8-13/h5-8,11H,9-10H2,1-4H3
InChIKeyVPQDMFVIZVVHJF-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 53.53
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)butylsulfonyl]-4-methoxybenzene
CID 65000790
4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene
CID 65016650
(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
CID 28753247
tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate
CID 148807965
1-(4-methoxyphenyl)sulfonyl-N-methylbutan-2-amine
CID 64647341
4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine
CID 117036317
N-[(4-methoxyphenyl)sulfonylmethyl]propan-2-amine
CID 117036381
2-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-amine
CID 115045053
N-(1-bromopropan-2-yl)-4-methoxybenzenesulfonamide
CID 114294306
N-(3-amino-2,2-dimethylpropyl)-3-(4-methoxyphenyl)sulfonyl-N,2-dimethylpropanamide;hydrochloride
CID 119653460
1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
CID 1482939
[4-[(4-methoxyphenyl)sulfonylmethyl]phenyl]methanamine
CID 64697987

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene (CID 65016802) is 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene is COc1ccc(S(=O)(=O)CC(CBr)C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene?
The InChIKey is VPQDMFVIZVVHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3S/c1-14(2,3)11(9-15)10-19(16,17)13-7-5-12(18-4)6-8-13/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene?
1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene has a molecular weight of 349.29 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene is sourced from PubChem (CID 65016802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).