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

C19H20O6S2 — CID 102028226

IUPAC(3S)-3-[2,2-bis(benzenesulfonyl)ethyl]oxan-4-one
SMILESO=C1CCOC[C@@H]1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O6S2/c20-18-11-12-25-14-15(18)13-19(26(21,22)16-7-3-1-4-8-16)27(23,24)17-9-5-2-6-10-17/h1-10,15,19H,11-14H2/t15-/m0/s1
InChIKeyOAXDBIPVKUTQQY-HNNXBMFYSA-N
MW408.50 g/mol
LogP2.26
Rot. Bonds6

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

(3S)-3-[2,2-bis(benzenesulfonyl)ethyl]oxan-4-one (PubChem CID 102028226) has the molecular formula C19H20O6S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]oxan-4-one.

Molecular Properties

Compound Name(3S)-3-[2,2-bis(benzenesulfonyl)ethyl]oxan-4-one
PubChem CID102028226
Molecular FormulaC19H20O6S2
Molecular Weight408.50 g/mol
Exact Mass408.07
IUPAC Name(3S)-3-[2,2-bis(benzenesulfonyl)ethyl]oxan-4-one
SMILESO=C1CCOC[C@@H]1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O6S2/c20-18-11-12-25-14-15(18)13-19(26(21,22)16-7-3-1-4-8-16)27(23,24)17-9-5-2-6-10-17/h1-10,15,19H,11-14H2/t15-/m0/s1
InChIKeyOAXDBIPVKUTQQY-HNNXBMFYSA-N
XLogP2.26
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]oxan-4-one?
The IUPAC name of (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]oxan-4-one (CID 102028226) is (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]oxan-4-one.
What is the SMILES notation for (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]oxan-4-one?
The canonical SMILES for (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]oxan-4-one is O=C1CCOC[C@@H]1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]oxan-4-one?
The InChIKey is OAXDBIPVKUTQQY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20O6S2/c20-18-11-12-25-14-15(18)13-19(26(21,22)16-7-3-1-4-8-16)27(23,24)17-9-5-2-6-10-17/h1-10,15,19H,11-14H2/t15-/m0/s1.
What are the key properties of (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]oxan-4-one?
(3S)-3-[2,2-bis(benzenesulfonyl)ethyl]oxan-4-one has a molecular weight of 408.50 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]oxan-4-one is sourced from PubChem (CID 102028226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).