3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate

C18H22O6S — CID 89099658

IUPAC3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)OCCCOS(C)(=O)=O)ccc2c1
InChIInChI=1S/C18H22O6S/c1-13(18(19)23-9-4-10-24-25(3,20)21)14-5-6-16-12-17(22-2)8-7-15(16)11-14/h5-8,11-13H,4,9-10H2,1-3H3
InChIKeyCWGOLZHYOQGPHY-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.86
Rot. Bonds8

About 3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate

3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 89099658) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID89099658
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Name3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)OCCCOS(C)(=O)=O)ccc2c1
InChIInChI=1S/C18H22O6S/c1-13(18(19)23-9-4-10-24-25(3,20)21)14-5-6-16-12-17(22-2)8-7-15(16)11-14/h5-8,11-13H,4,9-10H2,1-3H3
InChIKeyCWGOLZHYOQGPHY-UHFFFAOYSA-N
XLogP2.86
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.86
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

butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
2-chlorosulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 51351147
2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 10409347
[2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate
CID 18682703
3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 164622703
[2-(3-hydroxypropoxy)-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 57485094
2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 87404087
2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 21075929
2-[hydroxy(oxido)amino]oxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 163127926

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of 3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate (CID 89099658) is 3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for 3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for 3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc(C(C)C(=O)OCCCOS(C)(=O)=O)ccc2c1.
What is the InChIKey of 3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is CWGOLZHYOQGPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6S/c1-13(18(19)23-9-4-10-24-25(3,20)21)14-5-6-16-12-17(22-2)8-7-15(16)11-14/h5-8,11-13H,4,9-10H2,1-3H3.
What are the key properties of 3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate?
3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 366.44 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 89099658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).