benzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate

C22H22N2O6S — CID 134450813

IUPACbenzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
SMILESO=C(OCc1ccccc1)S(=O)(=O)C1C[C@H](CCc2n[nH]c(=O)o2)Cc2ccccc21
InChIInChI=1S/C22H22N2O6S/c25-21-24-23-20(30-21)11-10-16-12-17-8-4-5-9-18(17)19(13-16)31(27,28)22(26)29-14-15-6-2-1-3-7-15/h1-9,16,19H,10-14H2,(H,24,25)/t16-,19?/m1/s1
InChIKeyJQXRVZMDVHGNSR-VTBWFHPJSA-N
MW442.49 g/mol
LogP3.35
Rot. Bonds6

About benzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate

benzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate (PubChem CID 134450813) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is benzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate.

Molecular Properties

Compound Namebenzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
PubChem CID134450813
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Namebenzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
SMILESO=C(OCc1ccccc1)S(=O)(=O)C1C[C@H](CCc2n[nH]c(=O)o2)Cc2ccccc21
InChIInChI=1S/C22H22N2O6S/c25-21-24-23-20(30-21)11-10-16-12-17-8-4-5-9-18(17)19(13-16)31(27,28)22(26)29-14-15-6-2-1-3-7-15/h1-9,16,19H,10-14H2,(H,24,25)/t16-,19?/m1/s1
InChIKeyJQXRVZMDVHGNSR-VTBWFHPJSA-N
XLogP3.35
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
CID 134450791
benzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
CID 134454718
benzyl [(2R,3R)-2-methyl-3-[methyl-(5-oxo-4H-1,2,4-oxadiazol-3-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
CID 137305188
benzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate
CID 134450695
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CID 70835288
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CID 175268961
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CID 15896226
benzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate
CID 146174872
benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951286
benzyl N-[2-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethyl]carbamate
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benzyl oxiran-2-ylmethyl carbonate
CID 88672245
benzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate
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Frequently Asked Questions

What is the IUPAC name of benzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate?
The IUPAC name of benzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate (CID 134450813) is benzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate.
What is the SMILES notation for benzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate?
The canonical SMILES for benzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate is O=C(OCc1ccccc1)S(=O)(=O)C1C[C@H](CCc2n[nH]c(=O)o2)Cc2ccccc21.
What is the InChIKey of benzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate?
The InChIKey is JQXRVZMDVHGNSR-VTBWFHPJSA-N. The full InChI is InChI=1S/C22H22N2O6S/c25-21-24-23-20(30-21)11-10-16-12-17-8-4-5-9-18(17)19(13-16)31(27,28)22(26)29-14-15-6-2-1-3-7-15/h1-9,16,19H,10-14H2,(H,24,25)/t16-,19?/m1/s1.
What are the key properties of benzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate?
benzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate has a molecular weight of 442.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate is sourced from PubChem (CID 134450813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).