1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene

C11H13Cl3O3S — CID 71968632

IUPAC1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene
SMILESCS(=O)(=O)CCCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl3O3S/c1-18(15,16)5-3-2-4-17-11-9(13)6-8(12)7-10(11)14/h6-7H,2-5H2,1H3
InChIKeyRNNUZZBJIPWBGF-UHFFFAOYSA-N
MW331.65 g/mol
LogP3.85
Rot. Bonds6

About 1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene

1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene (PubChem CID 71968632) has the molecular formula C11H13Cl3O3S and a molecular weight of 331.65 g/mol. Its IUPAC name is 1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene.

Molecular Properties

Compound Name1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene
PubChem CID71968632
Molecular FormulaC11H13Cl3O3S
Molecular Weight331.65 g/mol
Exact Mass329.97
IUPAC Name1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene
SMILESCS(=O)(=O)CCCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl3O3S/c1-18(15,16)5-3-2-4-17-11-9(13)6-8(12)7-10(11)14/h6-7H,2-5H2,1H3
InChIKeyRNNUZZBJIPWBGF-UHFFFAOYSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.65
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol
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N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine
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1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene
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CID 91691972

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene?
The IUPAC name of 1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene (CID 71968632) is 1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene.
What is the SMILES notation for 1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene?
The canonical SMILES for 1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene is CS(=O)(=O)CCCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene?
The InChIKey is RNNUZZBJIPWBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl3O3S/c1-18(15,16)5-3-2-4-17-11-9(13)6-8(12)7-10(11)14/h6-7H,2-5H2,1H3.
What are the key properties of 1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene?
1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene has a molecular weight of 331.65 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene is sourced from PubChem (CID 71968632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).