phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C18H22O5S2 — CID 139974936

IUPACphenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)OSCC(=O)c1ccccc1)C(=O)C2
InChIInChI=1S/C18H22O5S2/c1-17(2)14-8-9-18(17,16(20)10-14)12-25(21,22)23-24-11-15(19)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3
InChIKeyILTCWSMTWACOGP-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.26
Rot. Bonds7

About phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 139974936) has the molecular formula C18H22O5S2 and a molecular weight of 382.50 g/mol. Its IUPAC name is phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Namephenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID139974936
Molecular FormulaC18H22O5S2
Molecular Weight382.50 g/mol
Exact Mass382.09
IUPAC Namephenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)OSCC(=O)c1ccccc1)C(=O)C2
InChIInChI=1S/C18H22O5S2/c1-17(2)14-8-9-18(17,16(20)10-14)12-25(21,22)23-24-11-15(19)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3
InChIKeyILTCWSMTWACOGP-UHFFFAOYSA-N
XLogP3.26
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813
[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 175132930
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl 3-amino-3-phenylpropanoate
CID 174730955
[2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 57386989
CID 53427530
CID 53427530
(benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974945
(benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974889
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
CID 175872146
CID 175872146
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl(triphenyl)-λ4-sulfane
CID 174661035
3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzamide
CID 3867435
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide
CID 6546468

Frequently Asked Questions

What is the IUPAC name of phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 139974936) is phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)OSCC(=O)c1ccccc1)C(=O)C2.
What is the InChIKey of phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is ILTCWSMTWACOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S2/c1-17(2)14-8-9-18(17,16(20)10-14)12-25(21,22)23-24-11-15(19)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3.
What are the key properties of phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 382.50 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 139974936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).