(2,5-dihydroxypyrrol-1-yl) (2-oxo-1-bicyclo[2.2.0]hexanyl)methanesulfonate

C11H13NO6S — CID 90789883

IUPAC(2,5-dihydroxypyrrol-1-yl) (2-oxo-1-bicyclo[2.2.0]hexanyl)methanesulfonate
SMILESO=C1CC2CCC12CS(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C11H13NO6S/c13-8-5-7-3-4-11(7,8)6-19(16,17)18-12-9(14)1-2-10(12)15/h1-2,7,14-15H,3-6H2
InChIKeyFNDXSDOQYQBBSQ-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.03
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) (2-oxo-1-bicyclo[2.2.0]hexanyl)methanesulfonate

(2,5-dihydroxypyrrol-1-yl) (2-oxo-1-bicyclo[2.2.0]hexanyl)methanesulfonate (PubChem CID 90789883) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2-oxo-1-bicyclo[2.2.0]hexanyl)methanesulfonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2-oxo-1-bicyclo[2.2.0]hexanyl)methanesulfonate
PubChem CID90789883
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2-oxo-1-bicyclo[2.2.0]hexanyl)methanesulfonate
SMILESO=C1CC2CCC12CS(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C11H13NO6S/c13-8-5-7-3-4-11(7,8)6-19(16,17)18-12-9(14)1-2-10(12)15/h1-2,7,14-15H,3-6H2
InChIKeyFNDXSDOQYQBBSQ-UHFFFAOYSA-N
XLogP0.03
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2,5-Dihydroxypyrrol-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 53974555
(2,5-Dihydroxypyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 54564792

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2-oxo-1-bicyclo[2.2.0]hexanyl)methanesulfonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2-oxo-1-bicyclo[2.2.0]hexanyl)methanesulfonate (CID 90789883) is (2,5-dihydroxypyrrol-1-yl) (2-oxo-1-bicyclo[2.2.0]hexanyl)methanesulfonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2-oxo-1-bicyclo[2.2.0]hexanyl)methanesulfonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2-oxo-1-bicyclo[2.2.0]hexanyl)methanesulfonate is O=C1CC2CCC12CS(=O)(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2-oxo-1-bicyclo[2.2.0]hexanyl)methanesulfonate?
The InChIKey is FNDXSDOQYQBBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c13-8-5-7-3-4-11(7,8)6-19(16,17)18-12-9(14)1-2-10(12)15/h1-2,7,14-15H,3-6H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2-oxo-1-bicyclo[2.2.0]hexanyl)methanesulfonate?
(2,5-dihydroxypyrrol-1-yl) (2-oxo-1-bicyclo[2.2.0]hexanyl)methanesulfonate has a molecular weight of 287.29 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2-oxo-1-bicyclo[2.2.0]hexanyl)methanesulfonate is sourced from PubChem (CID 90789883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).