7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid

C7H12O4S — CID 156806173

IUPAC7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid
SMILESO=S(=O)(O)CC1CC2CCC1O2
InChIInChI=1S/C7H12O4S/c8-12(9,10)4-5-3-6-1-2-7(5)11-6/h5-7H,1-4H2,(H,8,9,10)
InChIKeyDLSNWRCQZFTRLA-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.44
Rot. Bonds2

About 7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid

7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid (PubChem CID 156806173) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid
PubChem CID156806173
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid
SMILESO=S(=O)(O)CC1CC2CCC1O2
InChIInChI=1S/C7H12O4S/c8-12(9,10)4-5-3-6-1-2-7(5)11-6/h5-7H,1-4H2,(H,8,9,10)
InChIKeyDLSNWRCQZFTRLA-UHFFFAOYSA-N
XLogP0.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
CID 144577021
methyl 2-[(1R,2R)-7-oxabicyclo[2.2.1]heptan-2-yl]acetate
CID 130359597
2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide
CID 130921427
2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate
CID 129037323
(1S,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
CID 178194359
2-bromo-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)propanamide
CID 130505200
2-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)propanamide
CID 130164935
3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide
CID 130618601
(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 73357616
2-methyl-N'-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)propanimidamide
CID 130505243
2,6-dioxatricyclo[3.3.2.03,7]decane
CID 12591241
1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine
CID 122098673

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid?
The IUPAC name of 7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid (CID 156806173) is 7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid.
What is the SMILES notation for 7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid?
The canonical SMILES for 7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid is O=S(=O)(O)CC1CC2CCC1O2.
What is the InChIKey of 7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid?
The InChIKey is DLSNWRCQZFTRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c8-12(9,10)4-5-3-6-1-2-7(5)11-6/h5-7H,1-4H2,(H,8,9,10).
What are the key properties of 7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid?
7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid has a molecular weight of 192.24 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid is sourced from PubChem (CID 156806173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).