(2S)-2-[4-(benzenesulfonyl)-3-oxobutyl]-2H-furan-5-one

C14H14O5S — CID 24854479

IUPAC(2S)-2-[4-(benzenesulfonyl)-3-oxobutyl]-2H-furan-5-one
SMILESO=C(CC[C@H]1C=CC(=O)O1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14O5S/c15-11(6-7-12-8-9-14(16)19-12)10-20(17,18)13-4-2-1-3-5-13/h1-5,8-9,12H,6-7,10H2/t12-/m0/s1
InChIKeyPTGACVJEFBEQNI-LBPRGKRZSA-N
MW294.33 g/mol
LogP1.29
Rot. Bonds6

About (2S)-2-[4-(benzenesulfonyl)-3-oxobutyl]-2H-furan-5-one

(2S)-2-[4-(benzenesulfonyl)-3-oxobutyl]-2H-furan-5-one (PubChem CID 24854479) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is (2S)-2-[4-(benzenesulfonyl)-3-oxobutyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[4-(benzenesulfonyl)-3-oxobutyl]-2H-furan-5-one
PubChem CID24854479
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name(2S)-2-[4-(benzenesulfonyl)-3-oxobutyl]-2H-furan-5-one
SMILESO=C(CC[C@H]1C=CC(=O)O1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14O5S/c15-11(6-7-12-8-9-14(16)19-12)10-20(17,18)13-4-2-1-3-5-13/h1-5,8-9,12H,6-7,10H2/t12-/m0/s1
InChIKeyPTGACVJEFBEQNI-LBPRGKRZSA-N
XLogP1.29
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl (2E)-3-(phenylsulfonyl)prop-2-enoate
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CID 171762692
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CID 14291363

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(benzenesulfonyl)-3-oxobutyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[4-(benzenesulfonyl)-3-oxobutyl]-2H-furan-5-one (CID 24854479) is (2S)-2-[4-(benzenesulfonyl)-3-oxobutyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[4-(benzenesulfonyl)-3-oxobutyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[4-(benzenesulfonyl)-3-oxobutyl]-2H-furan-5-one is O=C(CC[C@H]1C=CC(=O)O1)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[4-(benzenesulfonyl)-3-oxobutyl]-2H-furan-5-one?
The InChIKey is PTGACVJEFBEQNI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14O5S/c15-11(6-7-12-8-9-14(16)19-12)10-20(17,18)13-4-2-1-3-5-13/h1-5,8-9,12H,6-7,10H2/t12-/m0/s1.
What are the key properties of (2S)-2-[4-(benzenesulfonyl)-3-oxobutyl]-2H-furan-5-one?
(2S)-2-[4-(benzenesulfonyl)-3-oxobutyl]-2H-furan-5-one has a molecular weight of 294.33 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(benzenesulfonyl)-3-oxobutyl]-2H-furan-5-one is sourced from PubChem (CID 24854479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).