5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride

C14H21ClO4S — CID 61483543

IUPAC5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride
SMILESCc1ccc(OCCOCCC(C)C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H21ClO4S/c1-11(2)6-7-18-8-9-19-13-5-4-12(3)10-14(13)20(15,16)17/h4-5,10-11H,6-9H2,1-3H3
InChIKeyCUSKQYRHKSPPOS-UHFFFAOYSA-N
MW320.84 g/mol
LogP3.36
Rot. Bonds8

About 5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride

5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride (PubChem CID 61483543) has the molecular formula C14H21ClO4S and a molecular weight of 320.84 g/mol. Its IUPAC name is 5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride
PubChem CID61483543
Molecular FormulaC14H21ClO4S
Molecular Weight320.84 g/mol
Exact Mass320.08
IUPAC Name5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride
SMILESCc1ccc(OCCOCCC(C)C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H21ClO4S/c1-11(2)6-7-18-8-9-19-13-5-4-12(3)10-14(13)20(15,16)17/h4-5,10-11H,6-9H2,1-3H3
InChIKeyCUSKQYRHKSPPOS-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 53.36
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

2-heptoxy-5-methylbenzenesulfonyl chloride
CID 43129113
5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride
CID 78986414
2-(2-ethoxyethoxy)-5-methylbenzenesulfonamide
CID 43457343
2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride
CID 82909624
2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride
CID 82909865
2-hept-6-enoxy-5-methylbenzenesulfonyl chloride
CID 107006365
2-[(3,5-dimethylphenyl)methoxy]-5-methylbenzenesulfonyl chloride
CID 61028881
5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
CID 61490332
2-(4-methylpentoxy)-5-nitrobenzenesulfonyl chloride
CID 83156711
2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
CID 106451024
2-[2-(dimethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
CID 82910026
N-ethyl-1-[4-methyl-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanamine
CID 63640489

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride?
The IUPAC name of 5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride (CID 61483543) is 5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride is Cc1ccc(OCCOCCC(C)C)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride?
The InChIKey is CUSKQYRHKSPPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO4S/c1-11(2)6-7-18-8-9-19-13-5-4-12(3)10-14(13)20(15,16)17/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride?
5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride has a molecular weight of 320.84 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 61483543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).