3-[2,2-bis(benzenesulfonyl)ethyl]oxolan-2-one

C18H18O6S2 — CID 102289011

IUPAC3-[2,2-bis(benzenesulfonyl)ethyl]oxolan-2-one
SMILESO=C1OCCC1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O6S2/c19-18-14(11-12-24-18)13-17(25(20,21)15-7-3-1-4-8-15)26(22,23)16-9-5-2-6-10-16/h1-10,14,17H,11-13H2
InChIKeyAJQSWADTEVCLBY-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.21
Rot. Bonds6

About 3-[2,2-bis(benzenesulfonyl)ethyl]oxolan-2-one

3-[2,2-bis(benzenesulfonyl)ethyl]oxolan-2-one (PubChem CID 102289011) has the molecular formula C18H18O6S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-[2,2-bis(benzenesulfonyl)ethyl]oxolan-2-one.

Molecular Properties

Compound Name3-[2,2-bis(benzenesulfonyl)ethyl]oxolan-2-one
PubChem CID102289011
Molecular FormulaC18H18O6S2
Molecular Weight394.47 g/mol
Exact Mass394.05
IUPAC Name3-[2,2-bis(benzenesulfonyl)ethyl]oxolan-2-one
SMILESO=C1OCCC1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O6S2/c19-18-14(11-12-24-18)13-17(25(20,21)15-7-3-1-4-8-15)26(22,23)16-9-5-2-6-10-16/h1-10,14,17H,11-13H2
InChIKeyAJQSWADTEVCLBY-UHFFFAOYSA-N
XLogP2.21
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 3,3-bis(phenylsulfonyl)propanoate
CID 279782
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
(1R,5S)-1-(Phenylsulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 11096656
5-(Benzenesulfonyl)-3,3-dimethyloxolan-2-one
CID 21727499
methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate
CID 10616427
(2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal
CID 11703900
(1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 11791241
3,3-Bis(phenylsulfanyl)oxolan-2-one
CID 12225407
Ethyl 2-(benzenesulfonyl)-3-methylbutanoate
CID 15130525
Ethyl 3-[bis(benzenesulfonyl)-fluoromethyl]pentanoate
CID 140119072
(4S)-3-(4-fluorophenyl)sulfonyl-4-propyloxolan-2-one
CID 146281493
3-(Benzenesulfonyl)oxolan-2-one
CID 12513791

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(benzenesulfonyl)ethyl]oxolan-2-one?
The IUPAC name of 3-[2,2-bis(benzenesulfonyl)ethyl]oxolan-2-one (CID 102289011) is 3-[2,2-bis(benzenesulfonyl)ethyl]oxolan-2-one.
What is the SMILES notation for 3-[2,2-bis(benzenesulfonyl)ethyl]oxolan-2-one?
The canonical SMILES for 3-[2,2-bis(benzenesulfonyl)ethyl]oxolan-2-one is O=C1OCCC1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[2,2-bis(benzenesulfonyl)ethyl]oxolan-2-one?
The InChIKey is AJQSWADTEVCLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6S2/c19-18-14(11-12-24-18)13-17(25(20,21)15-7-3-1-4-8-15)26(22,23)16-9-5-2-6-10-16/h1-10,14,17H,11-13H2.
What are the key properties of 3-[2,2-bis(benzenesulfonyl)ethyl]oxolan-2-one?
3-[2,2-bis(benzenesulfonyl)ethyl]oxolan-2-one has a molecular weight of 394.47 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(benzenesulfonyl)ethyl]oxolan-2-one is sourced from PubChem (CID 102289011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).