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

C13H19ClO5S2 — CID 80999631

IUPAC5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C(C)C)cc1OCCS(C)(=O)=O
InChIInChI=1S/C13H19ClO5S2/c1-9(2)11-8-12(19-5-6-20(4,15)16)10(3)7-13(11)21(14,17)18/h7-9H,5-6H2,1-4H3
InChIKeyOFGSXHNNAWPPGK-UHFFFAOYSA-N
MW354.88 g/mol
LogP2.47
Rot. Bonds6

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

5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride (PubChem CID 80999631) has the molecular formula C13H19ClO5S2 and a molecular weight of 354.88 g/mol. Its IUPAC name is 5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride
PubChem CID80999631
Molecular FormulaC13H19ClO5S2
Molecular Weight354.88 g/mol
Exact Mass354.04
IUPAC Name5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C(C)C)cc1OCCS(C)(=O)=O
InChIInChI=1S/C13H19ClO5S2/c1-9(2)11-8-12(19-5-6-20(4,15)16)10(3)7-13(11)21(14,17)18/h7-9H,5-6H2,1-4H3
InChIKeyOFGSXHNNAWPPGK-UHFFFAOYSA-N
XLogP2.47
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 81004742
5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride
CID 83157728
4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 113382745
4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 81004564
4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 82921176
4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176845906
2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
CID 106451024
2,5-dimethyl-4-propoxybenzenesulfonyl chloride
CID 43134395
4-(2-methoxyethoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 43134390
1,4-dimethyl-2-(2-methylsulfonylethoxy)benzene
CID 112727927
4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 60925970
4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 61481541

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride?
The IUPAC name of 5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride (CID 80999631) is 5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride.
What is the SMILES notation for 5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride?
The canonical SMILES for 5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)c(C(C)C)cc1OCCS(C)(=O)=O.
What is the InChIKey of 5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride?
The InChIKey is OFGSXHNNAWPPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO5S2/c1-9(2)11-8-12(19-5-6-20(4,15)16)10(3)7-13(11)21(14,17)18/h7-9H,5-6H2,1-4H3.
What are the key properties of 5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride?
5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride has a molecular weight of 354.88 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride is sourced from PubChem (CID 80999631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).