6-tert-butyl-3-(chloromethylsulfonyl)-2,4-dimethylphenol

C13H19ClO3S — CID 87865899

IUPAC6-tert-butyl-3-(chloromethylsulfonyl)-2,4-dimethylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1S(=O)(=O)CCl
InChIInChI=1S/C13H19ClO3S/c1-8-6-10(13(3,4)5)11(15)9(2)12(8)18(16,17)7-14/h6,15H,7H2,1-5H3
InChIKeySYHVRTXQUIAYGM-UHFFFAOYSA-N
MW290.81 g/mol
LogP3.28
Rot. Bonds2

About 6-tert-butyl-3-(chloromethylsulfonyl)-2,4-dimethylphenol

6-tert-butyl-3-(chloromethylsulfonyl)-2,4-dimethylphenol (PubChem CID 87865899) has the molecular formula C13H19ClO3S and a molecular weight of 290.81 g/mol. Its IUPAC name is 6-tert-butyl-3-(chloromethylsulfonyl)-2,4-dimethylphenol.

Molecular Properties

Compound Name6-tert-butyl-3-(chloromethylsulfonyl)-2,4-dimethylphenol
PubChem CID87865899
Molecular FormulaC13H19ClO3S
Molecular Weight290.81 g/mol
Exact Mass290.07
IUPAC Name6-tert-butyl-3-(chloromethylsulfonyl)-2,4-dimethylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1S(=O)(=O)CCl
InChIInChI=1S/C13H19ClO3S/c1-8-6-10(13(3,4)5)11(15)9(2)12(8)18(16,17)7-14/h6,15H,7H2,1-5H3
InChIKeySYHVRTXQUIAYGM-UHFFFAOYSA-N
XLogP3.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.81
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(chloromethylsulfonyl)-2,4-dimethylphenol?
The IUPAC name of 6-tert-butyl-3-(chloromethylsulfonyl)-2,4-dimethylphenol (CID 87865899) is 6-tert-butyl-3-(chloromethylsulfonyl)-2,4-dimethylphenol.
What is the SMILES notation for 6-tert-butyl-3-(chloromethylsulfonyl)-2,4-dimethylphenol?
The canonical SMILES for 6-tert-butyl-3-(chloromethylsulfonyl)-2,4-dimethylphenol is Cc1cc(C(C)(C)C)c(O)c(C)c1S(=O)(=O)CCl.
What is the InChIKey of 6-tert-butyl-3-(chloromethylsulfonyl)-2,4-dimethylphenol?
The InChIKey is SYHVRTXQUIAYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3S/c1-8-6-10(13(3,4)5)11(15)9(2)12(8)18(16,17)7-14/h6,15H,7H2,1-5H3.
What are the key properties of 6-tert-butyl-3-(chloromethylsulfonyl)-2,4-dimethylphenol?
6-tert-butyl-3-(chloromethylsulfonyl)-2,4-dimethylphenol has a molecular weight of 290.81 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(chloromethylsulfonyl)-2,4-dimethylphenol is sourced from PubChem (CID 87865899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).