4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride

C11H15ClO3S — CID 81004564

IUPAC4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
SMILESCOc1cc(C(C)C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C11H15ClO3S/c1-7(2)9-6-10(15-4)8(3)5-11(9)16(12,13)14/h5-7H,1-4H3
InChIKeySXUHXPHKETUHCQ-UHFFFAOYSA-N
MW262.76 g/mol
LogP3.05
Rot. Bonds3

About 4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride

4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride (PubChem CID 81004564) has the molecular formula C11H15ClO3S and a molecular weight of 262.76 g/mol. Its IUPAC name is 4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
PubChem CID81004564
Molecular FormulaC11H15ClO3S
Molecular Weight262.76 g/mol
Exact Mass262.04
IUPAC Name4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
SMILESCOc1cc(C(C)C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C11H15ClO3S/c1-7(2)9-6-10(15-4)8(3)5-11(9)16(12,13)14/h5-7H,1-4H3
InChIKeySXUHXPHKETUHCQ-UHFFFAOYSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 113382745
2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 50876030
4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 81004742
5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride
CID 80999631
5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride
CID 83157728
4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 82921176
1-methoxy-2-methyl-5-propan-2-yl-4-propan-2-yloxybenzene
CID 134182068
4-methoxy-5-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propan-2-ylbenzenesulfonamide
CID 138021196
4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid
CID 82478576
4-methoxy-5-methyl-2-propan-2-ylaniline;hydrochloride
CID 146675441
4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176845906
2,4-dimethoxy-5-propan-2-ylsulfonylbenzenesulfonyl chloride
CID 13179810

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride?
The IUPAC name of 4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride (CID 81004564) is 4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride.
What is the SMILES notation for 4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride?
The canonical SMILES for 4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride is COc1cc(C(C)C)c(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride?
The InChIKey is SXUHXPHKETUHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3S/c1-7(2)9-6-10(15-4)8(3)5-11(9)16(12,13)14/h5-7H,1-4H3.
What are the key properties of 4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride?
4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride has a molecular weight of 262.76 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride is sourced from PubChem (CID 81004564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).