5-tert-butyl-2-methoxybenzenesulfonyl chloride

C11H15ClO3S — CID 13210231

IUPAC5-tert-butyl-2-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H15ClO3S/c1-11(2,3)8-5-6-9(15-4)10(7-8)16(12,13)14/h5-7H,1-4H3
InChIKeyMMKJABSTFRSIQT-UHFFFAOYSA-N
MW262.76 g/mol
LogP2.92
Rot. Bonds2

About 5-tert-butyl-2-methoxybenzenesulfonyl chloride

5-tert-butyl-2-methoxybenzenesulfonyl chloride (PubChem CID 13210231) has the molecular formula C11H15ClO3S and a molecular weight of 262.76 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-tert-butyl-2-methoxybenzenesulfonyl chloride
PubChem CID13210231
Molecular FormulaC11H15ClO3S
Molecular Weight262.76 g/mol
Exact Mass262.04
IUPAC Name5-tert-butyl-2-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H15ClO3S/c1-11(2,3)8-5-6-9(15-4)10(7-8)16(12,13)14/h5-7H,1-4H3
InChIKeyMMKJABSTFRSIQT-UHFFFAOYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 5-tert-butyl-2-methoxybenzenesulfonyl chloride (CID 13210231) is 5-tert-butyl-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 5-tert-butyl-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 5-tert-butyl-2-methoxybenzenesulfonyl chloride is COc1ccc(C(C)(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-tert-butyl-2-methoxybenzenesulfonyl chloride?
The InChIKey is MMKJABSTFRSIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3S/c1-11(2,3)8-5-6-9(15-4)10(7-8)16(12,13)14/h5-7H,1-4H3.
What are the key properties of 5-tert-butyl-2-methoxybenzenesulfonyl chloride?
5-tert-butyl-2-methoxybenzenesulfonyl chloride has a molecular weight of 262.76 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 13210231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).