[2-[(2,5-dihydroxypyrrol-1-yl)-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-sulfonate

C13H19F2NO8S2 — CID 123850902

IUPAC[2-[(2,5-dihydroxypyrrol-1-yl)-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-sulfonate
SMILESO=S(=O)(OCC(F)(F)S(=O)(O)(O)n1c(O)ccc1O)C1CC2CCC1C2
InChIInChI=1S/C13H19F2NO8S2/c14-13(15,26(21,22,23)16-11(17)3-4-12(16)18)7-24-25(19,20)10-6-8-1-2-9(10)5-8/h3-4,8-10,17-18H,1-2,5-7H2,(H2,21,22,23)
InChIKeyYXHONDAIECUXOW-UHFFFAOYSA-N
MW419.42 g/mol
LogP1.56
Rot. Bonds6

About [2-[(2,5-dihydroxypyrrol-1-yl)-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-sulfonate

[2-[(2,5-dihydroxypyrrol-1-yl)-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-sulfonate (PubChem CID 123850902) has the molecular formula C13H19F2NO8S2 and a molecular weight of 419.42 g/mol. Its IUPAC name is [2-[(2,5-dihydroxypyrrol-1-yl)-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-sulfonate.

Molecular Properties

Compound Name[2-[(2,5-dihydroxypyrrol-1-yl)-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-sulfonate
PubChem CID123850902
Molecular FormulaC13H19F2NO8S2
Molecular Weight419.42 g/mol
Exact Mass419.05
IUPAC Name[2-[(2,5-dihydroxypyrrol-1-yl)-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-sulfonate
SMILESO=S(=O)(OCC(F)(F)S(=O)(O)(O)n1c(O)ccc1O)C1CC2CCC1C2
InChIInChI=1S/C13H19F2NO8S2/c14-13(15,26(21,22,23)16-11(17)3-4-12(16)18)7-24-25(19,20)10-6-8-1-2-9(10)5-8/h3-4,8-10,17-18H,1-2,5-7H2,(H2,21,22,23)
InChIKeyYXHONDAIECUXOW-UHFFFAOYSA-N
XLogP1.56
TPSA146.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-Dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate
CID 123280717

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dihydroxypyrrol-1-yl)-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-sulfonate?
The IUPAC name of [2-[(2,5-dihydroxypyrrol-1-yl)-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-sulfonate (CID 123850902) is [2-[(2,5-dihydroxypyrrol-1-yl)-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-sulfonate.
What is the SMILES notation for [2-[(2,5-dihydroxypyrrol-1-yl)-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-sulfonate?
The canonical SMILES for [2-[(2,5-dihydroxypyrrol-1-yl)-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-sulfonate is O=S(=O)(OCC(F)(F)S(=O)(O)(O)n1c(O)ccc1O)C1CC2CCC1C2.
What is the InChIKey of [2-[(2,5-dihydroxypyrrol-1-yl)-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-sulfonate?
The InChIKey is YXHONDAIECUXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO8S2/c14-13(15,26(21,22,23)16-11(17)3-4-12(16)18)7-24-25(19,20)10-6-8-1-2-9(10)5-8/h3-4,8-10,17-18H,1-2,5-7H2,(H2,21,22,23).
What are the key properties of [2-[(2,5-dihydroxypyrrol-1-yl)-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-sulfonate?
[2-[(2,5-dihydroxypyrrol-1-yl)-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-sulfonate has a molecular weight of 419.42 g/mol, XLogP of 1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dihydroxypyrrol-1-yl)-dihydroxy-oxo-λ6-sulfanyl]-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-sulfonate is sourced from PubChem (CID 123850902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).