(5S)-5-[4-(benzenesulfonyl)-3-hydroxybutyl]oxolan-2-one

C14H18O5S — CID 24854550

IUPAC(5S)-5-[4-(benzenesulfonyl)-3-hydroxybutyl]oxolan-2-one
SMILESO=C1CC[C@H](CCC(O)CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C14H18O5S/c15-11(6-7-12-8-9-14(16)19-12)10-20(17,18)13-4-2-1-3-5-13/h1-5,11-12,15H,6-10H2/t11?,12-/m0/s1
InChIKeyTZKPYUSMCKHAOO-KIYNQFGBSA-N
MW298.36 g/mol
LogP1.31
Rot. Bonds6

About (5S)-5-[4-(benzenesulfonyl)-3-hydroxybutyl]oxolan-2-one

(5S)-5-[4-(benzenesulfonyl)-3-hydroxybutyl]oxolan-2-one (PubChem CID 24854550) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is (5S)-5-[4-(benzenesulfonyl)-3-hydroxybutyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[4-(benzenesulfonyl)-3-hydroxybutyl]oxolan-2-one
PubChem CID24854550
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name(5S)-5-[4-(benzenesulfonyl)-3-hydroxybutyl]oxolan-2-one
SMILESO=C1CC[C@H](CCC(O)CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C14H18O5S/c15-11(6-7-12-8-9-14(16)19-12)10-20(17,18)13-4-2-1-3-5-13/h1-5,11-12,15H,6-10H2/t11?,12-/m0/s1
InChIKeyTZKPYUSMCKHAOO-KIYNQFGBSA-N
XLogP1.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
5-(Benzenesulfonylmethyl)-3-hydroxy-tetrahydrofuran-2-one
CID 390944
Ethyl 2-(benzenesulfonyl)hexanoate
CID 10379154

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-(benzenesulfonyl)-3-hydroxybutyl]oxolan-2-one?
The IUPAC name of (5S)-5-[4-(benzenesulfonyl)-3-hydroxybutyl]oxolan-2-one (CID 24854550) is (5S)-5-[4-(benzenesulfonyl)-3-hydroxybutyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[4-(benzenesulfonyl)-3-hydroxybutyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[4-(benzenesulfonyl)-3-hydroxybutyl]oxolan-2-one is O=C1CC[C@H](CCC(O)CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (5S)-5-[4-(benzenesulfonyl)-3-hydroxybutyl]oxolan-2-one?
The InChIKey is TZKPYUSMCKHAOO-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H18O5S/c15-11(6-7-12-8-9-14(16)19-12)10-20(17,18)13-4-2-1-3-5-13/h1-5,11-12,15H,6-10H2/t11?,12-/m0/s1.
What are the key properties of (5S)-5-[4-(benzenesulfonyl)-3-hydroxybutyl]oxolan-2-one?
(5S)-5-[4-(benzenesulfonyl)-3-hydroxybutyl]oxolan-2-one has a molecular weight of 298.36 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-(benzenesulfonyl)-3-hydroxybutyl]oxolan-2-one is sourced from PubChem (CID 24854550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).