(2S)-2-[4-(benzenesulfonyl)butan-2-yloxy]oxane

C15H22O4S — CID 67895480

IUPAC(2S)-2-[4-(benzenesulfonyl)butan-2-yloxy]oxane
SMILESCC(CCS(=O)(=O)c1ccccc1)O[C@H]1CCCCO1
InChIInChI=1S/C15H22O4S/c1-13(19-15-9-5-6-11-18-15)10-12-20(16,17)14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3/t13?,15-/m0/s1
InChIKeyKKGBDDBCOGCGKH-WUJWULDRSA-N
MW298.40 g/mol
LogP2.78
Rot. Bonds6

About (2S)-2-[4-(benzenesulfonyl)butan-2-yloxy]oxane

(2S)-2-[4-(benzenesulfonyl)butan-2-yloxy]oxane (PubChem CID 67895480) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is (2S)-2-[4-(benzenesulfonyl)butan-2-yloxy]oxane.

Molecular Properties

Compound Name(2S)-2-[4-(benzenesulfonyl)butan-2-yloxy]oxane
PubChem CID67895480
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name(2S)-2-[4-(benzenesulfonyl)butan-2-yloxy]oxane
SMILESCC(CCS(=O)(=O)c1ccccc1)O[C@H]1CCCCO1
InChIInChI=1S/C15H22O4S/c1-13(19-15-9-5-6-11-18-15)10-12-20(16,17)14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3/t13?,15-/m0/s1
InChIKeyKKGBDDBCOGCGKH-WUJWULDRSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(benzenesulfonyl)butan-2-yloxy]oxane?
The IUPAC name of (2S)-2-[4-(benzenesulfonyl)butan-2-yloxy]oxane (CID 67895480) is (2S)-2-[4-(benzenesulfonyl)butan-2-yloxy]oxane.
What is the SMILES notation for (2S)-2-[4-(benzenesulfonyl)butan-2-yloxy]oxane?
The canonical SMILES for (2S)-2-[4-(benzenesulfonyl)butan-2-yloxy]oxane is CC(CCS(=O)(=O)c1ccccc1)O[C@H]1CCCCO1.
What is the InChIKey of (2S)-2-[4-(benzenesulfonyl)butan-2-yloxy]oxane?
The InChIKey is KKGBDDBCOGCGKH-WUJWULDRSA-N. The full InChI is InChI=1S/C15H22O4S/c1-13(19-15-9-5-6-11-18-15)10-12-20(16,17)14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3/t13?,15-/m0/s1.
What are the key properties of (2S)-2-[4-(benzenesulfonyl)butan-2-yloxy]oxane?
(2S)-2-[4-(benzenesulfonyl)butan-2-yloxy]oxane has a molecular weight of 298.40 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(benzenesulfonyl)butan-2-yloxy]oxane is sourced from PubChem (CID 67895480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).