(1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene

C13H14O3S — CID 10988709

IUPAC(1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESC[C@H]1C[C@@H]2O[C@H]1C=C2S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14O3S/c1-9-7-12-13(8-11(9)16-12)17(14,15)10-5-3-2-4-6-10/h2-6,8-9,11-12H,7H2,1H3/t9-,11-,12-/m0/s1
InChIKeyLTPPLUGBIPBIOK-DLOVCJGASA-N
MW250.32 g/mol
LogP2.15
Rot. Bonds2

About (1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene

(1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 10988709) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is (1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID10988709
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name(1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESC[C@H]1C[C@@H]2O[C@H]1C=C2S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14O3S/c1-9-7-12-13(8-11(9)16-12)17(14,15)10-5-3-2-4-6-10/h2-6,8-9,11-12H,7H2,1H3/t9-,11-,12-/m0/s1
InChIKeyLTPPLUGBIPBIOK-DLOVCJGASA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
2,2,4,7a-Tetramethyl-6-(phenylsulfonyl)-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole
CID 85341584
[(1R,4R,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methanethiol
CID 399574
5,5,6-Trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 24785396
[(3S,6R)-3-methoxy-6-propan-2-ylcyclohexen-1-yl]sulfonylbenzene
CID 9971699
[(3S,6S)-6-ethyl-3-methoxycyclohexen-1-yl]sulfonylbenzene
CID 10356327
[(3S,6S)-3-methoxy-6-methylcyclohexen-1-yl]sulfonylbenzene
CID 11777707
2-(1-Tosylvinyl)tetrahydrofuran
CID 10514974
(4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane
CID 10753455
(2R,3S)-5-(benzenesulfonyl)-2-[(2S)-but-3-en-2-yl]-3-methyloxolane
CID 11822031
(1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 12024161
8-(Benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 13213582

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene (CID 10988709) is (1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene is C[C@H]1C[C@@H]2O[C@H]1C=C2S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is LTPPLUGBIPBIOK-DLOVCJGASA-N. The full InChI is InChI=1S/C13H14O3S/c1-9-7-12-13(8-11(9)16-12)17(14,15)10-5-3-2-4-6-10/h2-6,8-9,11-12H,7H2,1H3/t9-,11-,12-/m0/s1.
What are the key properties of (1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
(1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 250.32 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 10988709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).