1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene

C13H19ClO3S — CID 66048810

IUPAC1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene
SMILESCOc1cccc(CC(CCl)CCS(C)(=O)=O)c1
InChIInChI=1S/C13H19ClO3S/c1-17-13-5-3-4-11(9-13)8-12(10-14)6-7-18(2,15)16/h3-5,9,12H,6-8,10H2,1-2H3
InChIKeyFWXVKQPRXYTDPY-UHFFFAOYSA-N
MW290.81 g/mol
LogP2.53
Rot. Bonds7

About 1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene

1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene (PubChem CID 66048810) has the molecular formula C13H19ClO3S and a molecular weight of 290.81 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene
PubChem CID66048810
Molecular FormulaC13H19ClO3S
Molecular Weight290.81 g/mol
Exact Mass290.07
IUPAC Name1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene
SMILESCOc1cccc(CC(CCl)CCS(C)(=O)=O)c1
InChIInChI=1S/C13H19ClO3S/c1-17-13-5-3-4-11(9-13)8-12(10-14)6-7-18(2,15)16/h3-5,9,12H,6-8,10H2,1-2H3
InChIKeyFWXVKQPRXYTDPY-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.81
LogP ≤ 52.53
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-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene
CID 66048149
2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine
CID 62529808
1-[2-(chloromethyl)-4-methoxybutyl]-3-methoxybenzene
CID 66050110
N-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine
CID 62516818
1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
CID 103985127
1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
CID 66033705
1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene
CID 66047710
1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene
CID 106734632
1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene
CID 104522131
2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene
CID 103042043
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine
CID 113422144

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene?
The IUPAC name of 1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene (CID 66048810) is 1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene?
The canonical SMILES for 1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene is COc1cccc(CC(CCl)CCS(C)(=O)=O)c1.
What is the InChIKey of 1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene?
The InChIKey is FWXVKQPRXYTDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3S/c1-17-13-5-3-4-11(9-13)8-12(10-14)6-7-18(2,15)16/h3-5,9,12H,6-8,10H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene?
1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene has a molecular weight of 290.81 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene is sourced from PubChem (CID 66048810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).