(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium

C21H38O5S2 — CID 18548092

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCC(=O)C[S+](C(C)C)C(C)C
InChIInChI=1S/C11H23OS.C10H16O4S/c1-6-7-11(12)8-13(9(2)3)10(4)5;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h9-10H,6-8H2,1-5H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyUGGHWBMWEZEOLD-UHFFFAOYSA-M
MW434.66 g/mol
LogP3.72
Rot. Bonds8

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium (PubChem CID 18548092) has the molecular formula C21H38O5S2 and a molecular weight of 434.66 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium
PubChem CID18548092
Molecular FormulaC21H38O5S2
Molecular Weight434.66 g/mol
Exact Mass434.22
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCC(=O)C[S+](C(C)C)C(C)C
InChIInChI=1S/C11H23OS.C10H16O4S/c1-6-7-11(12)8-13(9(2)3)10(4)5;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h9-10H,6-8H2,1-5H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyUGGHWBMWEZEOLD-UHFFFAOYSA-M
XLogP3.72
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.66
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
CID 87130560
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium
CID 139201811
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;piperazine
CID 25085712
bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate)
CID 139195210
(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 18548050
cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 18548021
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one
CID 18547797
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium
CID 161131614
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-dipropylmethanesulfonamide
CID 4628525
bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 22599126
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 23114451

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium (CID 18548092) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCC(=O)C[S+](C(C)C)C(C)C.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium?
The InChIKey is UGGHWBMWEZEOLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H23OS.C10H16O4S/c1-6-7-11(12)8-13(9(2)3)10(4)5;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h9-10H,6-8H2,1-5H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1.
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium has a molecular weight of 434.66 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium is sourced from PubChem (CID 18548092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).