(1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one

C17H24O5S — CID 124798641

IUPAC(1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one
SMILESCO[C@@H]1OCC[C@@H]1[C@@H](C(=O)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O5S/c1-17(2,3)15(18)14(13-10-11-22-16(13)21-4)23(19,20)12-8-6-5-7-9-12/h5-9,13-14,16H,10-11H2,1-4H3/t13-,14+,16-/m1/s1
InChIKeyYXNDJBYTGYDICL-IJEWVQPXSA-N
MW340.44 g/mol
LogP2.45
Rot. Bonds5

About (1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one

(1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one (PubChem CID 124798641) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is (1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name(1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one
PubChem CID124798641
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Name(1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one
SMILESCO[C@@H]1OCC[C@@H]1[C@@H](C(=O)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O5S/c1-17(2,3)15(18)14(13-10-11-22-16(13)21-4)23(19,20)12-8-6-5-7-9-12/h5-9,13-14,16H,10-11H2,1-4H3/t13-,14+,16-/m1/s1
InChIKeyYXNDJBYTGYDICL-IJEWVQPXSA-N
XLogP2.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

2-(Benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one
CID 10569019
(1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one
CID 12000346
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
4,4-Dimethyl-1-(2-methyl-1,3-dioxolan-2-YL)-2-(phenylsulfonyl)-6-hepten-3-one
CID 117069625
methyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate
CID 134916491
(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 135034396
2-(Benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one
CID 135050251
5-Methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one
CID 57185898
1-(Benzenesulfonyl)-1-(oxolan-3-yl)propan-2-one
CID 131989632
6-(1-Methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one
CID 139546847

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of (1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one (CID 124798641) is (1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for (1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for (1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one is CO[C@@H]1OCC[C@@H]1[C@@H](C(=O)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one?
The InChIKey is YXNDJBYTGYDICL-IJEWVQPXSA-N. The full InChI is InChI=1S/C17H24O5S/c1-17(2,3)15(18)14(13-10-11-22-16(13)21-4)23(19,20)12-8-6-5-7-9-12/h5-9,13-14,16H,10-11H2,1-4H3/t13-,14+,16-/m1/s1.
What are the key properties of (1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one?
(1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one has a molecular weight of 340.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 124798641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).