(2-ethylsulfonylphenyl) benzoate

C15H14O4S — CID 174700811

IUPAC(2-ethylsulfonylphenyl) benzoate
SMILESCCS(=O)(=O)c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C15H14O4S/c1-2-20(17,18)14-11-7-6-10-13(14)19-15(16)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyJOZWSKVPUXZKAT-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.70
Rot. Bonds4

About (2-ethylsulfonylphenyl) benzoate

(2-ethylsulfonylphenyl) benzoate (PubChem CID 174700811) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is (2-ethylsulfonylphenyl) benzoate.

Molecular Properties

Compound Name(2-ethylsulfonylphenyl) benzoate
PubChem CID174700811
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name(2-ethylsulfonylphenyl) benzoate
SMILESCCS(=O)(=O)c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C15H14O4S/c1-2-20(17,18)14-11-7-6-10-13(14)19-15(16)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyJOZWSKVPUXZKAT-UHFFFAOYSA-N
XLogP2.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethylsulfonyl-2-methoxybenzene
CID 12920561
benzenecarboperoxoic acid;propane
CID 87106834
1-ethylsulfonyl-2-phenoxybenzene
CID 122651417
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
(2-tert-butylphenyl) benzoate
CID 734595
[2-(2-oxopropoxy)phenyl] benzoate
CID 2142046
(4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate
CID 8777351
(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
sodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate
CID 88506672
(2-benzoyloxy-3-butanoylphenyl) benzoate
CID 141250057
2-(2-methoxyphenyl)sulfonylacetic acid
CID 18416868

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfonylphenyl) benzoate?
The IUPAC name of (2-ethylsulfonylphenyl) benzoate (CID 174700811) is (2-ethylsulfonylphenyl) benzoate.
What is the SMILES notation for (2-ethylsulfonylphenyl) benzoate?
The canonical SMILES for (2-ethylsulfonylphenyl) benzoate is CCS(=O)(=O)c1ccccc1OC(=O)c1ccccc1.
What is the InChIKey of (2-ethylsulfonylphenyl) benzoate?
The InChIKey is JOZWSKVPUXZKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-2-20(17,18)14-11-7-6-10-13(14)19-15(16)12-8-4-3-5-9-12/h3-11H,2H2,1H3.
What are the key properties of (2-ethylsulfonylphenyl) benzoate?
(2-ethylsulfonylphenyl) benzoate has a molecular weight of 290.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfonylphenyl) benzoate is sourced from PubChem (CID 174700811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).