(1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane

C16H22O3S — CID 24740866

IUPAC(1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESC[C@H]1[C@H](CS(=O)(=O)c2ccccc2)[C@]2(C)CC[C@@]1(C)O2
InChIInChI=1S/C16H22O3S/c1-12-14(16(3)10-9-15(12,2)19-16)11-20(17,18)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-,14-,15+,16-/m0/s1
InChIKeyPMVJVEXSPMZBLE-HNKHHVNMSA-N
MW294.42 g/mol
LogP3.05
Rot. Bonds3

About (1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane

(1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 24740866) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is (1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane
PubChem CID24740866
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name(1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESC[C@H]1[C@H](CS(=O)(=O)c2ccccc2)[C@]2(C)CC[C@@]1(C)O2
InChIInChI=1S/C16H22O3S/c1-12-14(16(3)10-9-15(12,2)19-16)11-20(17,18)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-,14-,15+,16-/m0/s1
InChIKeyPMVJVEXSPMZBLE-HNKHHVNMSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(2,2-dibromocyclopropyl)methylsulfonylbenzene
CID 611296
(2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane
CID 102009091
(3S)-3-(benzenesulfonylmethyl)-1,1-dimethyl-3,4-dihydroisochromene
CID 166446014
2-(benzenesulfonylmethyl)thiirane
CID 15921047
3-(benzenesulfonylmethyl)spiro[3.3]heptane
CID 175956419
2-(benzenesulfonylmethyl)-1,3-dioxepane
CID 102377373
(3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101180794
(5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane
CID 10359033
4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane
CID 162457023
4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
CID 146294531
trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one
CID 101223012
2-(benzenesulfonylmethyl)-1,3-dithiolane
CID 11021627

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane (CID 24740866) is (1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane is C[C@H]1[C@H](CS(=O)(=O)c2ccccc2)[C@]2(C)CC[C@@]1(C)O2.
What is the InChIKey of (1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is PMVJVEXSPMZBLE-HNKHHVNMSA-N. The full InChI is InChI=1S/C16H22O3S/c1-12-14(16(3)10-9-15(12,2)19-16)11-20(17,18)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-,14-,15+,16-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane?
(1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 294.42 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 24740866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).