2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate

C22H22O8S2 — CID 118199306

IUPAC2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate
SMILESO=C(OCCOC(=O)C1(S(=O)(=O)c2ccccc2)CC1)C1(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H22O8S2/c23-19(21(11-12-21)31(25,26)17-7-3-1-4-8-17)29-15-16-30-20(24)22(13-14-22)32(27,28)18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeyZSULEAWDPBKNID-UHFFFAOYSA-N
MW478.54 g/mol
LogP2.09
Rot. Bonds9

About 2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate

2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate (PubChem CID 118199306) has the molecular formula C22H22O8S2 and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate
PubChem CID118199306
Molecular FormulaC22H22O8S2
Molecular Weight478.54 g/mol
Exact Mass478.08
IUPAC Name2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate
SMILESO=C(OCCOC(=O)C1(S(=O)(=O)c2ccccc2)CC1)C1(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H22O8S2/c23-19(21(11-12-21)31(25,26)17-7-3-1-4-8-17)29-15-16-30-20(24)22(13-14-22)32(27,28)18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeyZSULEAWDPBKNID-UHFFFAOYSA-N
XLogP2.09
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate
CID 7081642
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 26061559
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 46694263
1-[1-(benzenesulfonyl)cyclobutyl]ethanone
CID 115042670
ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate
CID 11733857
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 26061618
1-(benzenesulfonyl)cyclopropan-1-ol
CID 24799052
1-(benzenesulfonyl)-N-[(1-hydroxycyclohexyl)methyl]cyclopropane-1-carboxamide
CID 118768125
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 26061622
[1-(benzenesulfonyl)cyclopentyl]-pyrrolidin-1-ylmethanone
CID 23854238
methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate
CID 59868052
1-(benzenesulfonyl)-N-phenylcyclopentane-1-carboxamide
CID 17438426

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate?
The IUPAC name of 2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate (CID 118199306) is 2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate.
What is the SMILES notation for 2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate?
The canonical SMILES for 2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate is O=C(OCCOC(=O)C1(S(=O)(=O)c2ccccc2)CC1)C1(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate?
The InChIKey is ZSULEAWDPBKNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O8S2/c23-19(21(11-12-21)31(25,26)17-7-3-1-4-8-17)29-15-16-30-20(24)22(13-14-22)32(27,28)18-9-5-2-6-10-18/h1-10H,11-16H2.
What are the key properties of 2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate?
2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate has a molecular weight of 478.54 g/mol, XLogP of 2.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 118199306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).