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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Related Compounds

(5S)-3-(benzenesulfinyl)-3-fluoro-5-(trityloxymethyl)oxolan-2-one
CID 11364066
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
Benzyl 2-(4-fluorophenyl)sulfonyl-5-oxooxolane-2-carboxylate
CID 10317486
Benzyl 2-(2,4-difluorophenyl)sulfonyl-5-oxooxolane-2-carboxylate
CID 10408423
5-(Benzenesulfinyl)-4-fluoro-5-(trityloxymethyl)oxolan-3-one
CID 70241691
[(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265386
4-(Benzenesulfonyl)-5-phenyloxolan-2-one
CID 13865192
4-(Benzenesulfonyl)-6-phenyloxan-2-one
CID 14056125
[2-(Benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate
CID 15405993
5-(Benzenesulfonyl)-6-phenyloxan-2-one
CID 15920907
methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate
CID 16079527
methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1R)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate
CID 139263613

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).