(3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one

C21H24O6S2 — CID 132556218

IUPAC(3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one
SMILESCC[C@@H]1CCOC(=O)[C@H]1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24O6S2/c1-2-16-13-14-27-21(22)19(16)15-20(28(23,24)17-9-5-3-6-10-17)29(25,26)18-11-7-4-8-12-18/h3-12,16,19-20H,2,13-15H2,1H3/t16-,19+/m1/s1
InChIKeyWIWYBBJYUFXTJS-APWZRJJASA-N
MW436.55 g/mol
LogP3.24
Rot. Bonds7

About (3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one

(3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one (PubChem CID 132556218) has the molecular formula C21H24O6S2 and a molecular weight of 436.55 g/mol. Its IUPAC name is (3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one
PubChem CID132556218
Molecular FormulaC21H24O6S2
Molecular Weight436.55 g/mol
Exact Mass436.10
IUPAC Name(3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one
SMILESCC[C@@H]1CCOC(=O)[C@H]1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24O6S2/c1-2-16-13-14-27-21(22)19(16)15-20(28(23,24)17-9-5-3-6-10-17)29(25,26)18-11-7-4-8-12-18/h3-12,16,19-20H,2,13-15H2,1H3/t16-,19+/m1/s1
InChIKeyWIWYBBJYUFXTJS-APWZRJJASA-N
XLogP3.24
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990859
(5R,6S)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990860
5-(benzenesulfonyl)-6-[(E)-styryl]tetrahydropyran-2-one
CID 5824036
methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate
CID 10616427
(2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal
CID 11703900
Ethyl 2-(benzenesulfonyl)-3-methylbutanoate
CID 15130525
Ethyl 3-[bis(benzenesulfonyl)-fluoromethyl]pentanoate
CID 140119072
Ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate
CID 11691460
Ethyl 4-(4-methylphenyl)sulfonyl-4-methylsulfanyl-3-phenylbutanoate
CID 13554632
Ethyl 2-[2,2-bis(phenylsulfanyl)propyl]pent-4-enoate
CID 13843907
methyl (1R,2R)-4-(benzenesulfonyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 13897753

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one?
The IUPAC name of (3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one (CID 132556218) is (3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one.
What is the SMILES notation for (3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one?
The canonical SMILES for (3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one is CC[C@@H]1CCOC(=O)[C@H]1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one?
The InChIKey is WIWYBBJYUFXTJS-APWZRJJASA-N. The full InChI is InChI=1S/C21H24O6S2/c1-2-16-13-14-27-21(22)19(16)15-20(28(23,24)17-9-5-3-6-10-17)29(25,26)18-11-7-4-8-12-18/h3-12,16,19-20H,2,13-15H2,1H3/t16-,19+/m1/s1.
What are the key properties of (3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one?
(3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one has a molecular weight of 436.55 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one is sourced from PubChem (CID 132556218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).