4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride

C14H21ClO4S — CID 113382745

IUPAC4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
SMILESCOC(C)COc1cc(C(C)C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C14H21ClO4S/c1-9(2)12-7-13(19-8-11(4)18-5)10(3)6-14(12)20(15,16)17/h6-7,9,11H,8H2,1-5H3
InChIKeyHCEOVDNVMWHNEO-UHFFFAOYSA-N
MW320.84 g/mol
LogP3.46
Rot. Bonds6

About 4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride

4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride (PubChem CID 113382745) has the molecular formula C14H21ClO4S and a molecular weight of 320.84 g/mol. Its IUPAC name is 4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
PubChem CID113382745
Molecular FormulaC14H21ClO4S
Molecular Weight320.84 g/mol
Exact Mass320.08
IUPAC Name4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
SMILESCOC(C)COc1cc(C(C)C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C14H21ClO4S/c1-9(2)12-7-13(19-8-11(4)18-5)10(3)6-14(12)20(15,16)17/h6-7,9,11H,8H2,1-5H3
InChIKeyHCEOVDNVMWHNEO-UHFFFAOYSA-N
XLogP3.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 81004564
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
4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176845906
4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 82910628
2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
CID 106451024
2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 50876030
4-(2-methoxyethoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 43134390
2-(2-methyl-5-propan-2-yl-4-sulfamoylphenoxy)acetic acid
CID 81005006
4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide
CID 82919148

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride?
The IUPAC name of 4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride (CID 113382745) is 4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride?
The canonical SMILES for 4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride is COC(C)COc1cc(C(C)C)c(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride?
The InChIKey is HCEOVDNVMWHNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO4S/c1-9(2)12-7-13(19-8-11(4)18-5)10(3)6-14(12)20(15,16)17/h6-7,9,11H,8H2,1-5H3.
What are the key properties of 4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride?
4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride has a molecular weight of 320.84 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride is sourced from PubChem (CID 113382745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).