1-(5-chloropentoxy)-4-methylsulfonylbenzene

C12H17ClO3S — CID 43806955

IUPAC1-(5-chloropentoxy)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(OCCCCCCl)cc1
InChIInChI=1S/C12H17ClO3S/c1-17(14,15)12-7-5-11(6-8-12)16-10-4-2-3-9-13/h5-8H,2-4,9-10H2,1H3
InChIKeyAUEXTCGUMJNPON-UHFFFAOYSA-N
MW276.78 g/mol
LogP2.88
Rot. Bonds7

About 1-(5-chloropentoxy)-4-methylsulfonylbenzene

1-(5-chloropentoxy)-4-methylsulfonylbenzene (PubChem CID 43806955) has the molecular formula C12H17ClO3S and a molecular weight of 276.78 g/mol. Its IUPAC name is 1-(5-chloropentoxy)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(5-chloropentoxy)-4-methylsulfonylbenzene
PubChem CID43806955
Molecular FormulaC12H17ClO3S
Molecular Weight276.78 g/mol
Exact Mass276.06
IUPAC Name1-(5-chloropentoxy)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(OCCCCCCl)cc1
InChIInChI=1S/C12H17ClO3S/c1-17(14,15)12-7-5-11(6-8-12)16-10-4-2-3-9-13/h5-8H,2-4,9-10H2,1H3
InChIKeyAUEXTCGUMJNPON-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.78
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-chloropentoxy)-4-methylsulfonylbenzene 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

6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
1-(6-chlorohexoxy)-4-ethoxybenzene
CID 63498933
N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine
CID 43807218
2,2-dimethyl-6-(4-methylsulfonylphenoxy)hexan-1-amine
CID 106708655
6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate
CID 59445237
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
CID 160574785
1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
CID 58939456
1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene
CID 77051830
1-chloro-3-[2-(4-methylsulfonylphenoxy)ethoxy]benzene
CID 51191187
N-[2-(4-methylsulfonylphenoxy)ethyl]butan-1-amine
CID 62584720
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropentoxy)-4-methylsulfonylbenzene?
The IUPAC name of 1-(5-chloropentoxy)-4-methylsulfonylbenzene (CID 43806955) is 1-(5-chloropentoxy)-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(5-chloropentoxy)-4-methylsulfonylbenzene?
The canonical SMILES for 1-(5-chloropentoxy)-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(OCCCCCCl)cc1.
What is the InChIKey of 1-(5-chloropentoxy)-4-methylsulfonylbenzene?
The InChIKey is AUEXTCGUMJNPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3S/c1-17(14,15)12-7-5-11(6-8-12)16-10-4-2-3-9-13/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 1-(5-chloropentoxy)-4-methylsulfonylbenzene?
1-(5-chloropentoxy)-4-methylsulfonylbenzene has a molecular weight of 276.78 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropentoxy)-4-methylsulfonylbenzene is sourced from PubChem (CID 43806955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).