bicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate

C13H25O5S- — CID 91589235

IUPACbicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate
SMILESC1CC2CCC1C2.CC.CCOC(=O)CS(=O)(=O)[O-]
InChIInChI=1S/C7H12.C4H8O5S.C2H6/c1-2-7-4-3-6(1)5-7;1-2-9-4(5)3-10(6,7)8;1-2/h6-7H,1-5H2;2-3H2,1H3,(H,6,7,8);1-2H3/p-1
InChIKeyMIHHNPQUVBJEBF-UHFFFAOYSA-M
MW293.40 g/mol
LogP2.32
Rot. Bonds3

About bicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate

bicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate (PubChem CID 91589235) has the molecular formula C13H25O5S- and a molecular weight of 293.40 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate
PubChem CID91589235
Molecular FormulaC13H25O5S-
Molecular Weight293.40 g/mol
Exact Mass293.14
IUPAC Namebicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate
SMILESC1CC2CCC1C2.CC.CCOC(=O)CS(=O)(=O)[O-]
InChIInChI=1S/C7H12.C4H8O5S.C2H6/c1-2-7-4-3-6(1)5-7;1-2-9-4(5)3-10(6,7)8;1-2/h6-7H,1-5H2;2-3H2,1H3,(H,6,7,8);1-2H3/p-1
InChIKeyMIHHNPQUVBJEBF-UHFFFAOYSA-M
XLogP2.32
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate?
The IUPAC name of bicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate (CID 91589235) is bicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate.
What is the SMILES notation for bicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate?
The canonical SMILES for bicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate is C1CC2CCC1C2.CC.CCOC(=O)CS(=O)(=O)[O-].
What is the InChIKey of bicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate?
The InChIKey is MIHHNPQUVBJEBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12.C4H8O5S.C2H6/c1-2-7-4-3-6(1)5-7;1-2-9-4(5)3-10(6,7)8;1-2/h6-7H,1-5H2;2-3H2,1H3,(H,6,7,8);1-2H3/p-1.
What are the key properties of bicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate?
bicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate has a molecular weight of 293.40 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate is sourced from PubChem (CID 91589235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).