(benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C20H30O4S2 — CID 139974945

IUPAC(benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCCS(C)(Cc1ccccc1)OS(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C20H30O4S2/c1-5-25(4,14-16-9-7-6-8-10-16)24-26(22,23)15-20-12-11-17(13-18(20)21)19(20,2)3/h6-10,17H,5,11-15H2,1-4H3
InChIKeyCYGONHONTLKABX-UHFFFAOYSA-N
MW398.59 g/mol
LogP4.30
Rot. Bonds7

About (benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

(benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 139974945) has the molecular formula C20H30O4S2 and a molecular weight of 398.59 g/mol. Its IUPAC name is (benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name(benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID139974945
Molecular FormulaC20H30O4S2
Molecular Weight398.59 g/mol
Exact Mass398.16
IUPAC Name(benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCCS(C)(Cc1ccccc1)OS(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C20H30O4S2/c1-5-25(4,14-16-9-7-6-8-10-16)24-26(22,23)15-20-12-11-17(13-18(20)21)19(20,2)3/h6-10,17H,5,11-15H2,1-4H3
InChIKeyCYGONHONTLKABX-UHFFFAOYSA-N
XLogP4.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974889
[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 175132930
[dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139975009
[methoxy(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139975023
CID 175872146
CID 175872146
CID 53427530
CID 53427530
phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974936
[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy-diethylstannyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 124629749
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl 3-amino-3-phenylpropanoate
CID 174730955
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl(triphenyl)-λ4-sulfane
CID 174661035
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide
CID 6546468
benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813

Frequently Asked Questions

What is the IUPAC name of (benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of (benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 139974945) is (benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for (benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for (benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CCS(C)(Cc1ccccc1)OS(=O)(=O)CC12CCC(CC1=O)C2(C)C.
What is the InChIKey of (benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is CYGONHONTLKABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4S2/c1-5-25(4,14-16-9-7-6-8-10-16)24-26(22,23)15-20-12-11-17(13-18(20)21)19(20,2)3/h6-10,17H,5,11-15H2,1-4H3.
What are the key properties of (benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
(benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 398.59 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 139974945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).