2-[1-(benzenesulfonyl)-2-methylcyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)-2-methylcyclopropane-1-carboxylate

C24H26O8S2 — CID 118199254

IUPAC2-[1-(benzenesulfonyl)-2-methylcyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)-2-methylcyclopropane-1-carboxylate
SMILESCC1CC1(C(=O)OCCOC(=O)C1(S(=O)(=O)c2ccccc2)CC1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H26O8S2/c1-17-15-23(17,33(27,28)19-9-5-3-6-10-19)21(25)31-13-14-32-22(26)24(16-18(24)2)34(29,30)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3
InChIKeyRGVAFFDKRKRQLP-UHFFFAOYSA-N
MW506.60 g/mol
LogP2.58
Rot. Bonds9

About 2-[1-(benzenesulfonyl)-2-methylcyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)-2-methylcyclopropane-1-carboxylate

2-[1-(benzenesulfonyl)-2-methylcyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)-2-methylcyclopropane-1-carboxylate (PubChem CID 118199254) has the molecular formula C24H26O8S2 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-2-methylcyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-2-methylcyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)-2-methylcyclopropane-1-carboxylate
PubChem CID118199254
Molecular FormulaC24H26O8S2
Molecular Weight506.60 g/mol
Exact Mass506.11
IUPAC Name2-[1-(benzenesulfonyl)-2-methylcyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)-2-methylcyclopropane-1-carboxylate
SMILESCC1CC1(C(=O)OCCOC(=O)C1(S(=O)(=O)c2ccccc2)CC1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H26O8S2/c1-17-15-23(17,33(27,28)19-9-5-3-6-10-19)21(25)31-13-14-32-22(26)24(16-18(24)2)34(29,30)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3
InChIKeyRGVAFFDKRKRQLP-UHFFFAOYSA-N
XLogP2.58
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-2-methylcyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of 2-[1-(benzenesulfonyl)-2-methylcyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)-2-methylcyclopropane-1-carboxylate (CID 118199254) is 2-[1-(benzenesulfonyl)-2-methylcyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-2-methylcyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for 2-[1-(benzenesulfonyl)-2-methylcyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)-2-methylcyclopropane-1-carboxylate is CC1CC1(C(=O)OCCOC(=O)C1(S(=O)(=O)c2ccccc2)CC1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-2-methylcyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)-2-methylcyclopropane-1-carboxylate?
The InChIKey is RGVAFFDKRKRQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O8S2/c1-17-15-23(17,33(27,28)19-9-5-3-6-10-19)21(25)31-13-14-32-22(26)24(16-18(24)2)34(29,30)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3.
What are the key properties of 2-[1-(benzenesulfonyl)-2-methylcyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)-2-methylcyclopropane-1-carboxylate?
2-[1-(benzenesulfonyl)-2-methylcyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)-2-methylcyclopropane-1-carboxylate has a molecular weight of 506.60 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-2-methylcyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 118199254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).