2-(4-tert-butylsulfonylphenoxy)-1-chloro-3-methylbenzene

C17H19ClO3S — CID 20680765

IUPAC2-(4-tert-butylsulfonylphenoxy)-1-chloro-3-methylbenzene
SMILESCc1cccc(Cl)c1Oc1ccc(S(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H19ClO3S/c1-12-6-5-7-15(18)16(12)21-13-8-10-14(11-9-13)22(19,20)17(2,3)4/h5-11H,1-4H3
InChIKeyNBQGTLGYVDAECA-UHFFFAOYSA-N
MW338.86 g/mol
LogP5.01
Rot. Bonds3

About 2-(4-tert-butylsulfonylphenoxy)-1-chloro-3-methylbenzene

2-(4-tert-butylsulfonylphenoxy)-1-chloro-3-methylbenzene (PubChem CID 20680765) has the molecular formula C17H19ClO3S and a molecular weight of 338.86 g/mol. Its IUPAC name is 2-(4-tert-butylsulfonylphenoxy)-1-chloro-3-methylbenzene.

Molecular Properties

Compound Name2-(4-tert-butylsulfonylphenoxy)-1-chloro-3-methylbenzene
PubChem CID20680765
Molecular FormulaC17H19ClO3S
Molecular Weight338.86 g/mol
Exact Mass338.07
IUPAC Name2-(4-tert-butylsulfonylphenoxy)-1-chloro-3-methylbenzene
SMILESCc1cccc(Cl)c1Oc1ccc(S(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H19ClO3S/c1-12-6-5-7-15(18)16(12)21-13-8-10-14(11-9-13)22(19,20)17(2,3)4/h5-11H,1-4H3
InChIKeyNBQGTLGYVDAECA-UHFFFAOYSA-N
XLogP5.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.86
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylsulfonylphenoxy)-1-chloro-3-methylbenzene?
The IUPAC name of 2-(4-tert-butylsulfonylphenoxy)-1-chloro-3-methylbenzene (CID 20680765) is 2-(4-tert-butylsulfonylphenoxy)-1-chloro-3-methylbenzene.
What is the SMILES notation for 2-(4-tert-butylsulfonylphenoxy)-1-chloro-3-methylbenzene?
The canonical SMILES for 2-(4-tert-butylsulfonylphenoxy)-1-chloro-3-methylbenzene is Cc1cccc(Cl)c1Oc1ccc(S(=O)(=O)C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylsulfonylphenoxy)-1-chloro-3-methylbenzene?
The InChIKey is NBQGTLGYVDAECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO3S/c1-12-6-5-7-15(18)16(12)21-13-8-10-14(11-9-13)22(19,20)17(2,3)4/h5-11H,1-4H3.
What are the key properties of 2-(4-tert-butylsulfonylphenoxy)-1-chloro-3-methylbenzene?
2-(4-tert-butylsulfonylphenoxy)-1-chloro-3-methylbenzene has a molecular weight of 338.86 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylsulfonylphenoxy)-1-chloro-3-methylbenzene is sourced from PubChem (CID 20680765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).