2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride

C14H21ClO4S — CID 106451024

IUPAC2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C)cc1OCCOCC(C)C
InChIInChI=1S/C14H21ClO4S/c1-10(2)9-18-5-6-19-13-7-12(4)14(8-11(13)3)20(15,16)17/h7-8,10H,5-6,9H2,1-4H3
InChIKeyJVKPMALEUTXKGE-UHFFFAOYSA-N
MW320.84 g/mol
LogP3.28
Rot. Bonds7

About 2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride

2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride (PubChem CID 106451024) has the molecular formula C14H21ClO4S and a molecular weight of 320.84 g/mol. Its IUPAC name is 2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
PubChem CID106451024
Molecular FormulaC14H21ClO4S
Molecular Weight320.84 g/mol
Exact Mass320.08
IUPAC Name2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C)cc1OCCOCC(C)C
InChIInChI=1S/C14H21ClO4S/c1-10(2)9-18-5-6-19-13-7-12(4)14(8-11(13)3)20(15,16)17/h7-8,10H,5-6,9H2,1-4H3
InChIKeyJVKPMALEUTXKGE-UHFFFAOYSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 43134390
2,5-dimethyl-4-propoxybenzenesulfonyl chloride
CID 43134395
2,5-dimethyl-4-pentoxybenzenesulfonyl chloride
CID 43134383
4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 60925970
4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 61481541
4-heptoxy-2,5-dimethylbenzenesulfonyl chloride
CID 43247011
2,5-dimethyl-4-octoxybenzenesulfonyl chloride
CID 43134384
4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride
CID 82910392
4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 82910628
2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride
CID 82910218
5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
CID 106451084
5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride
CID 83157728

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride?
The IUPAC name of 2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride (CID 106451024) is 2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride?
The canonical SMILES for 2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)c(C)cc1OCCOCC(C)C.
What is the InChIKey of 2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride?
The InChIKey is JVKPMALEUTXKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO4S/c1-10(2)9-18-5-6-19-13-7-12(4)14(8-11(13)3)20(15,16)17/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride?
2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride has a molecular weight of 320.84 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 106451024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).