1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene

C12H17ClO3S — CID 104522131

IUPAC1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene
SMILESCOc1cccc(CC(Cl)C(C)S(C)(=O)=O)c1
InChIInChI=1S/C12H17ClO3S/c1-9(17(3,14)15)12(13)8-10-5-4-6-11(7-10)16-2/h4-7,9,12H,8H2,1-3H3
InChIKeyLEVUWZQWWQGRTI-UHFFFAOYSA-N
MW276.79 g/mol
LogP2.28
Rot. Bonds5

About 1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene

1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene (PubChem CID 104522131) has the molecular formula C12H17ClO3S and a molecular weight of 276.79 g/mol. Its IUPAC name is 1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene.

Molecular Properties

Compound Name1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene
PubChem CID104522131
Molecular FormulaC12H17ClO3S
Molecular Weight276.79 g/mol
Exact Mass276.06
IUPAC Name1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene
SMILESCOc1cccc(CC(Cl)C(C)S(C)(=O)=O)c1
InChIInChI=1S/C12H17ClO3S/c1-9(17(3,14)15)12(13)8-10-5-4-6-11(7-10)16-2/h4-7,9,12H,8H2,1-3H3
InChIKeyLEVUWZQWWQGRTI-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine
CID 113422144
1-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene
CID 104522148
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
1-methoxy-3-(2-methoxypropyl)benzene
CID 56987806
1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene
CID 66048810
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
1-[2-chloro-2-(2-methylcyclopropyl)ethyl]-3-methoxybenzene
CID 63017777
1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene
CID 66048149
4-(3-methoxyphenyl)-3-methylbutan-2-amine
CID 60995099
1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid
CID 175877382

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene?
The IUPAC name of 1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene (CID 104522131) is 1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene.
What is the SMILES notation for 1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene?
The canonical SMILES for 1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene is COc1cccc(CC(Cl)C(C)S(C)(=O)=O)c1.
What is the InChIKey of 1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene?
The InChIKey is LEVUWZQWWQGRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3S/c1-9(17(3,14)15)12(13)8-10-5-4-6-11(7-10)16-2/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene?
1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene has a molecular weight of 276.79 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene is sourced from PubChem (CID 104522131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).