2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate

C15H22O5S — CID 151914028

IUPAC2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate
SMILESCC(=O)OCCS(=O)(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C15H22O5S/c1-12(2)8-9-20-14-4-6-15(7-5-14)21(17,18)11-10-19-13(3)16/h4-7,12H,8-11H2,1-3H3
InChIKeySVJQXFLYSCPCHT-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.45
Rot. Bonds8

About 2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate

2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate (PubChem CID 151914028) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate.

Molecular Properties

Compound Name2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate
PubChem CID151914028
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate
SMILESCC(=O)OCCS(=O)(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C15H22O5S/c1-12(2)8-9-20-14-4-6-15(7-5-14)21(17,18)11-10-19-13(3)16/h4-7,12H,8-11H2,1-3H3
InChIKeySVJQXFLYSCPCHT-UHFFFAOYSA-N
XLogP2.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-methylbutoxy)benzenesulfonyl fluoride
CID 165461294
4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484418
2-[4-(3-methylbutoxy)phenyl]acetate
CID 6947053
N-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide
CID 119972668
4-[2-(4-methylphenoxy)ethylsulfonyl]aniline
CID 39398000
2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate
CID 67219058
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824
3-(4-acetamidophenyl)sulfonylpropyl acetate
CID 86188958
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate
CID 54164384
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate
CID 67511513

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate?
The IUPAC name of 2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate (CID 151914028) is 2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate.
What is the SMILES notation for 2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate?
The canonical SMILES for 2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate is CC(=O)OCCS(=O)(=O)c1ccc(OCCC(C)C)cc1.
What is the InChIKey of 2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate?
The InChIKey is SVJQXFLYSCPCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-12(2)8-9-20-14-4-6-15(7-5-14)21(17,18)11-10-19-13(3)16/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate?
2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate has a molecular weight of 314.40 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate is sourced from PubChem (CID 151914028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).