ethyl 3-methylsulfonyloxy-5-pentan-3-yloxybenzoate

C15H22O6S — CID 167433216

IUPACethyl 3-methylsulfonyloxy-5-pentan-3-yloxybenzoate
SMILESCCOC(=O)c1cc(OC(CC)CC)cc(OS(C)(=O)=O)c1
InChIInChI=1S/C15H22O6S/c1-5-12(6-2)20-13-8-11(15(16)19-7-3)9-14(10-13)21-22(4,17)18/h8-10,12H,5-7H2,1-4H3
InChIKeyVPIYOKNHLXNAIZ-UHFFFAOYSA-N
MW330.40 g/mol
LogP2.77
Rot. Bonds8

About ethyl 3-methylsulfonyloxy-5-pentan-3-yloxybenzoate

ethyl 3-methylsulfonyloxy-5-pentan-3-yloxybenzoate (PubChem CID 167433216) has the molecular formula C15H22O6S and a molecular weight of 330.40 g/mol. Its IUPAC name is ethyl 3-methylsulfonyloxy-5-pentan-3-yloxybenzoate.

Molecular Properties

Compound Nameethyl 3-methylsulfonyloxy-5-pentan-3-yloxybenzoate
PubChem CID167433216
Molecular FormulaC15H22O6S
Molecular Weight330.40 g/mol
Exact Mass330.11
IUPAC Nameethyl 3-methylsulfonyloxy-5-pentan-3-yloxybenzoate
SMILESCCOC(=O)c1cc(OC(CC)CC)cc(OS(C)(=O)=O)c1
InChIInChI=1S/C15H22O6S/c1-5-12(6-2)20-13-8-11(15(16)19-7-3)9-14(10-13)21-22(4,17)18/h8-10,12H,5-7H2,1-4H3
InChIKeyVPIYOKNHLXNAIZ-UHFFFAOYSA-N
XLogP2.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methylsulfonyloxybenzoate
CID 87275831
3-ethoxy-5-pentan-3-yloxybenzoic acid
CID 21062026
3-methoxy-5-pentan-3-yloxybenzoic acid
CID 21061969
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate
CID 162534889
ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate
CID 134641311
ethyl 3,5-dicyclopropyloxybenzoate
CID 156633394
ethyl 2-(4-methylsulfonyloxyphenyl)propanoate
CID 87441895
ethyl 3-methoxy-5-(trifluoromethoxy)benzoate
CID 164894988
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid
CID 87357093
ethyl 3-[(2R)-butan-2-yl]oxybenzoate
CID 139830028

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylsulfonyloxy-5-pentan-3-yloxybenzoate?
The IUPAC name of ethyl 3-methylsulfonyloxy-5-pentan-3-yloxybenzoate (CID 167433216) is ethyl 3-methylsulfonyloxy-5-pentan-3-yloxybenzoate.
What is the SMILES notation for ethyl 3-methylsulfonyloxy-5-pentan-3-yloxybenzoate?
The canonical SMILES for ethyl 3-methylsulfonyloxy-5-pentan-3-yloxybenzoate is CCOC(=O)c1cc(OC(CC)CC)cc(OS(C)(=O)=O)c1.
What is the InChIKey of ethyl 3-methylsulfonyloxy-5-pentan-3-yloxybenzoate?
The InChIKey is VPIYOKNHLXNAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6S/c1-5-12(6-2)20-13-8-11(15(16)19-7-3)9-14(10-13)21-22(4,17)18/h8-10,12H,5-7H2,1-4H3.
What are the key properties of ethyl 3-methylsulfonyloxy-5-pentan-3-yloxybenzoate?
ethyl 3-methylsulfonyloxy-5-pentan-3-yloxybenzoate has a molecular weight of 330.40 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylsulfonyloxy-5-pentan-3-yloxybenzoate is sourced from PubChem (CID 167433216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).