1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene

C12H17BrO3S — CID 65000790

IUPAC1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene
SMILESCCC(CBr)CS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H17BrO3S/c1-3-10(8-13)9-17(14,15)12-6-4-11(16-2)5-7-12/h4-7,10H,3,8-9H2,1-2H3
InChIKeyDJKQTJVXBFHYRV-UHFFFAOYSA-N
MW321.24 g/mol
LogP2.89
Rot. Bonds6

About 1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene

1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene (PubChem CID 65000790) has the molecular formula C12H17BrO3S and a molecular weight of 321.24 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene
PubChem CID65000790
Molecular FormulaC12H17BrO3S
Molecular Weight321.24 g/mol
Exact Mass320.01
IUPAC Name1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene
SMILESCCC(CBr)CS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H17BrO3S/c1-3-10(8-13)9-17(14,15)12-6-4-11(16-2)5-7-12/h4-7,10H,3,8-9H2,1-2H3
InChIKeyDJKQTJVXBFHYRV-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 52.89
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)-3,3-dimethylbutyl]sulfonyl-4-methoxybenzene
CID 65016802
1-(4-methoxyphenyl)sulfonyl-N-methylbutan-2-amine
CID 64647341
(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
CID 28753247
1-bromo-4-[2-(bromomethyl)pentylsulfonyl]benzene
CID 65014193
tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate
CID 148807965
1-butylsulfonyl-4-methoxybenzene
CID 12696371
5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid
CID 82928650
1-methoxy-3-(4-methoxyphenyl)sulfonyl-N-propylpropan-2-amine
CID 107508514
N-[(4-methoxyphenyl)sulfonylmethyl]propan-2-amine
CID 117036381
N-(1-bromopropan-2-yl)-4-methoxybenzenesulfonamide
CID 114294306
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene
CID 65000665

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene (CID 65000790) is 1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene is CCC(CBr)CS(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene?
The InChIKey is DJKQTJVXBFHYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO3S/c1-3-10(8-13)9-17(14,15)12-6-4-11(16-2)5-7-12/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene?
1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene has a molecular weight of 321.24 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene is sourced from PubChem (CID 65000790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).