ethyl 2-(3-methoxyphenyl)ethoxymethanesulfonate

C12H18O5S — CID 57168943

IUPACethyl 2-(3-methoxyphenyl)ethoxymethanesulfonate
SMILESCCOS(=O)(=O)COCCc1cccc(OC)c1
InChIInChI=1S/C12H18O5S/c1-3-17-18(13,14)10-16-8-7-11-5-4-6-12(9-11)15-2/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyDIPJRWIGRXINDF-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.58
Rot. Bonds8

About ethyl 2-(3-methoxyphenyl)ethoxymethanesulfonate

ethyl 2-(3-methoxyphenyl)ethoxymethanesulfonate (PubChem CID 57168943) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is ethyl 2-(3-methoxyphenyl)ethoxymethanesulfonate.

Molecular Properties

Compound Nameethyl 2-(3-methoxyphenyl)ethoxymethanesulfonate
PubChem CID57168943
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Nameethyl 2-(3-methoxyphenyl)ethoxymethanesulfonate
SMILESCCOS(=O)(=O)COCCc1cccc(OC)c1
InChIInChI=1S/C12H18O5S/c1-3-17-18(13,14)10-16-8-7-11-5-4-6-12(9-11)15-2/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyDIPJRWIGRXINDF-UHFFFAOYSA-N
XLogP1.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
1-methoxy-3-propylbenzene
CID 14270128
ethyl N-[2-[2-(3-methoxyphenyl)ethyl-methylsulfonylamino]ethyl]carbamate
CID 113067706
1-methoxy-3-nonadecylbenzene
CID 154507578
1-methoxy-3-(3-propylphenoxy)benzene
CID 153343611
1-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623
N-[4-(3-methoxyphenyl)butan-2-ylidene]hydroxylamine
CID 71379556
1-(ethylamino)-N-[2-(3-methoxyphenyl)ethyl]propane-2-sulfonamide
CID 106087679
N,N-diethyl-2-(3-methoxyphenyl)ethanamine
CID 69380986
2-N-[2-(3-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 107844845
magnesium;1-methoxy-3-propylbenzene;bromide
CID 14861069
3-[(3-methoxyphenyl)methylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole
CID 167943740

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxyphenyl)ethoxymethanesulfonate?
The IUPAC name of ethyl 2-(3-methoxyphenyl)ethoxymethanesulfonate (CID 57168943) is ethyl 2-(3-methoxyphenyl)ethoxymethanesulfonate.
What is the SMILES notation for ethyl 2-(3-methoxyphenyl)ethoxymethanesulfonate?
The canonical SMILES for ethyl 2-(3-methoxyphenyl)ethoxymethanesulfonate is CCOS(=O)(=O)COCCc1cccc(OC)c1.
What is the InChIKey of ethyl 2-(3-methoxyphenyl)ethoxymethanesulfonate?
The InChIKey is DIPJRWIGRXINDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S/c1-3-17-18(13,14)10-16-8-7-11-5-4-6-12(9-11)15-2/h4-6,9H,3,7-8,10H2,1-2H3.
What are the key properties of ethyl 2-(3-methoxyphenyl)ethoxymethanesulfonate?
ethyl 2-(3-methoxyphenyl)ethoxymethanesulfonate has a molecular weight of 274.34 g/mol, XLogP of 1.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxyphenyl)ethoxymethanesulfonate is sourced from PubChem (CID 57168943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).