4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene

C14H21ClO3S — CID 59174486

IUPAC4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene
SMILESCC(C)(C)c1ccc(Cl)c(OCCCS(C)(=O)=O)c1
InChIInChI=1S/C14H21ClO3S/c1-14(2,3)11-6-7-12(15)13(10-11)18-8-5-9-19(4,16)17/h6-7,10H,5,8-9H2,1-4H3
InChIKeyWKNGRSCJOJORMF-UHFFFAOYSA-N
MW304.84 g/mol
LogP3.45
Rot. Bonds5

About 4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene

4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene (PubChem CID 59174486) has the molecular formula C14H21ClO3S and a molecular weight of 304.84 g/mol. Its IUPAC name is 4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene.

Molecular Properties

Compound Name4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene
PubChem CID59174486
Molecular FormulaC14H21ClO3S
Molecular Weight304.84 g/mol
Exact Mass304.09
IUPAC Name4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene
SMILESCC(C)(C)c1ccc(Cl)c(OCCCS(C)(=O)=O)c1
InChIInChI=1S/C14H21ClO3S/c1-14(2,3)11-6-7-12(15)13(10-11)18-8-5-9-19(4,16)17/h6-7,10H,5,8-9H2,1-4H3
InChIKeyWKNGRSCJOJORMF-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene?
The IUPAC name of 4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene (CID 59174486) is 4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene.
What is the SMILES notation for 4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene?
The canonical SMILES for 4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene is CC(C)(C)c1ccc(Cl)c(OCCCS(C)(=O)=O)c1.
What is the InChIKey of 4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene?
The InChIKey is WKNGRSCJOJORMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3S/c1-14(2,3)11-6-7-12(15)13(10-11)18-8-5-9-19(4,16)17/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene?
4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene has a molecular weight of 304.84 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene is sourced from PubChem (CID 59174486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).