1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene

C14H21ClO3S — CID 66048149

IUPAC1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene
SMILESCOc1cccc(CC(CCl)CCCS(C)(=O)=O)c1
InChIInChI=1S/C14H21ClO3S/c1-18-14-7-3-5-12(10-14)9-13(11-15)6-4-8-19(2,16)17/h3,5,7,10,13H,4,6,8-9,11H2,1-2H3
InChIKeyJVCWAGWBABQQRM-UHFFFAOYSA-N
MW304.84 g/mol
LogP2.92
Rot. Bonds8

About 1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene

1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene (PubChem CID 66048149) has the molecular formula C14H21ClO3S and a molecular weight of 304.84 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene
PubChem CID66048149
Molecular FormulaC14H21ClO3S
Molecular Weight304.84 g/mol
Exact Mass304.09
IUPAC Name1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene
SMILESCOc1cccc(CC(CCl)CCCS(C)(=O)=O)c1
InChIInChI=1S/C14H21ClO3S/c1-18-14-7-3-5-12(10-14)9-13(11-15)6-4-8-19(2,16)17/h3,5,7,10,13H,4,6,8-9,11H2,1-2H3
InChIKeyJVCWAGWBABQQRM-UHFFFAOYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.92
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)-4-methylsulfonylbutyl]-3-methoxybenzene
CID 66048810
2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine
CID 62529808
1-[2-(chloromethyl)-4-methoxybutyl]-3-methoxybenzene
CID 66050110
1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
CID 103985127
1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
CID 66033705
N-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine
CID 62516818
5-ethylsulfonyl-1-(3-methoxyphenyl)pentan-2-ol
CID 65095333
1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene
CID 66047710
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene
CID 104522131
2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene
CID 103042043
1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene
CID 106734632

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene?
The IUPAC name of 1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene (CID 66048149) is 1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene?
The canonical SMILES for 1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene is COc1cccc(CC(CCl)CCCS(C)(=O)=O)c1.
What is the InChIKey of 1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene?
The InChIKey is JVCWAGWBABQQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3S/c1-18-14-7-3-5-12(10-14)9-13(11-15)6-4-8-19(2,16)17/h3,5,7,10,13H,4,6,8-9,11H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene?
1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene has a molecular weight of 304.84 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene is sourced from PubChem (CID 66048149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).