[3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate

C26H26O6S2 — CID 55374801

IUPAC[3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCc1cccc(COC(=O)c2ccccc2S(=O)CC)c1
InChIInChI=1S/C26H26O6S2/c1-3-33(29)23-14-7-5-12-21(23)25(27)31-17-19-10-9-11-20(16-19)18-32-26(28)22-13-6-8-15-24(22)34(30)4-2/h5-16H,3-4,17-18H2,1-2H3
InChIKeyNYXCCSNEHNJJJZ-UHFFFAOYSA-N
MW498.62 g/mol
LogP4.66
Rot. Bonds10

About [3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate

[3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate (PubChem CID 55374801) has the molecular formula C26H26O6S2 and a molecular weight of 498.62 g/mol. Its IUPAC name is [3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate.

Molecular Properties

Compound Name[3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate
PubChem CID55374801
Molecular FormulaC26H26O6S2
Molecular Weight498.62 g/mol
Exact Mass498.12
IUPAC Name[3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCc1cccc(COC(=O)c2ccccc2S(=O)CC)c1
InChIInChI=1S/C26H26O6S2/c1-3-33(29)23-14-7-5-12-21(23)25(27)31-17-19-10-9-11-20(16-19)18-32-26(28)22-13-6-8-15-24(22)34(30)4-2/h5-16H,3-4,17-18H2,1-2H3
InChIKeyNYXCCSNEHNJJJZ-UHFFFAOYSA-N
XLogP4.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate
CID 11916149
(3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfinylbenzoate
CID 75524884
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate
CID 46815543
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55374658
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11916249
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924991
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
CID 55444884
[2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801556
[2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924924
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374885
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916212
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55374904

Frequently Asked Questions

What is the IUPAC name of [3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate?
The IUPAC name of [3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate (CID 55374801) is [3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate.
What is the SMILES notation for [3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate?
The canonical SMILES for [3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate is CCS(=O)c1ccccc1C(=O)OCc1cccc(COC(=O)c2ccccc2S(=O)CC)c1.
What is the InChIKey of [3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate?
The InChIKey is NYXCCSNEHNJJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O6S2/c1-3-33(29)23-14-7-5-12-21(23)25(27)31-17-19-10-9-11-20(16-19)18-32-26(28)22-13-6-8-15-24(22)34(30)4-2/h5-16H,3-4,17-18H2,1-2H3.
What are the key properties of [3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate?
[3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate has a molecular weight of 498.62 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate is sourced from PubChem (CID 55374801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).