benzhydryl 2-(benzenesulfonyl)-5-oxooxolane-2-carboxylate

C24H20O6S — CID 14798628

IUPACbenzhydryl 2-(benzenesulfonyl)-5-oxooxolane-2-carboxylate
SMILESO=C1CCC(C(=O)OC(c2ccccc2)c2ccccc2)(S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C24H20O6S/c25-21-16-17-24(30-21,31(27,28)20-14-8-3-9-15-20)23(26)29-22(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,22H,16-17H2
InChIKeyBNGPAOBMBXMUFL-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.83
Rot. Bonds6

About benzhydryl 2-(benzenesulfonyl)-5-oxooxolane-2-carboxylate

benzhydryl 2-(benzenesulfonyl)-5-oxooxolane-2-carboxylate (PubChem CID 14798628) has the molecular formula C24H20O6S and a molecular weight of 436.49 g/mol. Its IUPAC name is benzhydryl 2-(benzenesulfonyl)-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl 2-(benzenesulfonyl)-5-oxooxolane-2-carboxylate
PubChem CID14798628
Molecular FormulaC24H20O6S
Molecular Weight436.49 g/mol
Exact Mass436.10
IUPAC Namebenzhydryl 2-(benzenesulfonyl)-5-oxooxolane-2-carboxylate
SMILESO=C1CCC(C(=O)OC(c2ccccc2)c2ccccc2)(S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C24H20O6S/c25-21-16-17-24(30-21,31(27,28)20-14-8-3-9-15-20)23(26)29-22(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,22H,16-17H2
InChIKeyBNGPAOBMBXMUFL-UHFFFAOYSA-N
XLogP3.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-(benzenesulfonyl)-5-oxooxolane-2-carboxylate?
The IUPAC name of benzhydryl 2-(benzenesulfonyl)-5-oxooxolane-2-carboxylate (CID 14798628) is benzhydryl 2-(benzenesulfonyl)-5-oxooxolane-2-carboxylate.
What is the SMILES notation for benzhydryl 2-(benzenesulfonyl)-5-oxooxolane-2-carboxylate?
The canonical SMILES for benzhydryl 2-(benzenesulfonyl)-5-oxooxolane-2-carboxylate is O=C1CCC(C(=O)OC(c2ccccc2)c2ccccc2)(S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of benzhydryl 2-(benzenesulfonyl)-5-oxooxolane-2-carboxylate?
The InChIKey is BNGPAOBMBXMUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O6S/c25-21-16-17-24(30-21,31(27,28)20-14-8-3-9-15-20)23(26)29-22(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,22H,16-17H2.
What are the key properties of benzhydryl 2-(benzenesulfonyl)-5-oxooxolane-2-carboxylate?
benzhydryl 2-(benzenesulfonyl)-5-oxooxolane-2-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-(benzenesulfonyl)-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 14798628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).