4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate

C14H20O6S — CID 102236855

IUPAC4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate
SMILESCOc1ccc(C(=O)COCCCCOS(C)(=O)=O)cc1
InChIInChI=1S/C14H20O6S/c1-18-13-7-5-12(6-8-13)14(15)11-19-9-3-4-10-20-21(2,16)17/h5-8H,3-4,9-11H2,1-2H3
InChIKeyFYKKORYRWJJVPC-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.65
Rot. Bonds10

About 4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate

4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate (PubChem CID 102236855) has the molecular formula C14H20O6S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate
PubChem CID102236855
Molecular FormulaC14H20O6S
Molecular Weight316.38 g/mol
Exact Mass316.10
IUPAC Name4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate
SMILESCOc1ccc(C(=O)COCCCCOS(C)(=O)=O)cc1
InChIInChI=1S/C14H20O6S/c1-18-13-7-5-12(6-8-13)14(15)11-19-9-3-4-10-20-21(2,16)17/h5-8H,3-4,9-11H2,1-2H3
InChIKeyFYKKORYRWJJVPC-UHFFFAOYSA-N
XLogP1.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-but-3-enoxy-1-(4-methoxyphenyl)ethanone
CID 62031391
1-(4-methoxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethanone
CID 112588381
3-butoxy-1-(4-methoxyphenyl)propan-1-one
CID 115002247
2-(5-methylsulfonyloxypentoxy)acetic acid
CID 175490607
2-(cyclohexylmethoxy)-1-(4-methoxyphenyl)ethanone
CID 62381534
2-methoxy-1-[4-(4-methoxyphenyl)phenyl]ethanone
CID 82053413
2-butoxy-1-(4-chlorophenyl)ethanone
CID 43801198
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
[2-(4-chlorophenyl)-2-oxoethyl] methanesulfonate
CID 71560088
2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate
CID 86656093
2-heptoxy-1-(4-methylphenyl)ethanone
CID 43800117

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate?
The IUPAC name of 4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate (CID 102236855) is 4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate?
The canonical SMILES for 4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate is COc1ccc(C(=O)COCCCCOS(C)(=O)=O)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate?
The InChIKey is FYKKORYRWJJVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6S/c1-18-13-7-5-12(6-8-13)14(15)11-19-9-3-4-10-20-21(2,16)17/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate?
4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate has a molecular weight of 316.38 g/mol, XLogP of 1.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate is sourced from PubChem (CID 102236855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).