benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

C17H22O6S — CID 161349813

IUPACbenzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.O=C(O)c1ccccc1
InChIInChI=1S/C10H16O4S.C7H6O2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;8-7(9)6-4-2-1-3-5-6/h7H,3-6H2,1-2H3,(H,12,13,14);1-5H,(H,8,9)
InChIKeyVNTZUQWNUGGZGH-UHFFFAOYSA-N
MW354.42 g/mol
LogP2.65
Rot. Bonds3

About benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (PubChem CID 161349813) has the molecular formula C17H22O6S and a molecular weight of 354.42 g/mol. Its IUPAC name is benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.

Molecular Properties

Compound Namebenzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
PubChem CID161349813
Molecular FormulaC17H22O6S
Molecular Weight354.42 g/mol
Exact Mass354.11
IUPAC Namebenzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.O=C(O)c1ccccc1
InChIInChI=1S/C10H16O4S.C7H6O2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;8-7(9)6-4-2-1-3-5-6/h7H,3-6H2,1-2H3,(H,12,13,14);1-5H,(H,8,9)
InChIKeyVNTZUQWNUGGZGH-UHFFFAOYSA-N
XLogP2.65
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)methanesulfonic acid;oxalic acid
CID 87418219
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl(triphenyl)-λ4-sulfane
CID 174661035
[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol
CID 3034008
(2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 146423125
bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
CID 12744169
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine
CID 12740712
phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974936
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione
CID 87495462
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
CID 3246666
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;N-hydroxyformamide
CID 159737319
[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)methanesulfonic acid;2-propylquinoline
CID 75037489

Frequently Asked Questions

What is the IUPAC name of benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The IUPAC name of benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (CID 161349813) is benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.
What is the SMILES notation for benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The canonical SMILES for benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The InChIKey is VNTZUQWNUGGZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S.C7H6O2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;8-7(9)6-4-2-1-3-5-6/h7H,3-6H2,1-2H3,(H,12,13,14);1-5H,(H,8,9).
What are the key properties of benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid has a molecular weight of 354.42 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is sourced from PubChem (CID 161349813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).