(4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate

C17H16O6S — CID 8777351

IUPAC(4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H16O6S/c1-3-24(20,21)15-7-5-4-6-14(15)17(19)23-13-10-8-12(9-11-13)16(18)22-2/h4-11H,3H2,1-2H3
InChIKeyOVOCZKKICSNSPW-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.49
Rot. Bonds5

About (4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate

(4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate (PubChem CID 8777351) has the molecular formula C17H16O6S and a molecular weight of 348.38 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate
PubChem CID8777351
Molecular FormulaC17H16O6S
Molecular Weight348.38 g/mol
Exact Mass348.07
IUPAC Name(4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H16O6S/c1-3-24(20,21)15-7-5-4-6-14(15)17(19)23-13-10-8-12(9-11-13)16(18)22-2/h4-11H,3H2,1-2H3
InChIKeyOVOCZKKICSNSPW-UHFFFAOYSA-N
XLogP2.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855380
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
methyl 2-(aminomethylsulfonyl)benzoate
CID 71067036
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 30279484
1-(2-ethylsulfonylphenyl)ethanone
CID 118020273
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid
CID 88855082
methyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate
CID 91711137
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
(2-ethylsulfonylphenyl) benzoate
CID 174700811
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate (CID 8777351) is (4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)Oc1ccc(C(=O)OC)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate?
The InChIKey is OVOCZKKICSNSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6S/c1-3-24(20,21)15-7-5-4-6-14(15)17(19)23-13-10-8-12(9-11-13)16(18)22-2/h4-11H,3H2,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate?
(4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate has a molecular weight of 348.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8777351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).