2-(2,5-dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate

C13H19NO5S2 — CID 123280717

IUPAC2-(2,5-dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate
SMILESO=S(=O)(OCCSn1c(O)ccc1O)C1CC2CCC1C2
InChIInChI=1S/C13H19NO5S2/c15-12-3-4-13(16)14(12)20-6-5-19-21(17,18)11-8-9-1-2-10(11)7-9/h3-4,9-11,15-16H,1-2,5-8H2
InChIKeyMMWGESPSOZLGBX-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.93
Rot. Bonds6

About 2-(2,5-dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate

2-(2,5-dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate (PubChem CID 123280717) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate
PubChem CID123280717
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate
SMILESO=S(=O)(OCCSn1c(O)ccc1O)C1CC2CCC1C2
InChIInChI=1S/C13H19NO5S2/c15-12-3-4-13(16)14(12)20-6-5-19-21(17,18)11-8-9-1-2-10(11)7-9/h3-4,9-11,15-16H,1-2,5-8H2
InChIKeyMMWGESPSOZLGBX-UHFFFAOYSA-N
XLogP1.93
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,5-Dihydroxypyrrol-1-yl)-dihydroxy-oxo-lambda6-sulfanyl]-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-sulfonate
CID 123850902
(2,5-Dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 54553674

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate (CID 123280717) is 2-(2,5-dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate is O=S(=O)(OCCSn1c(O)ccc1O)C1CC2CCC1C2.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate?
The InChIKey is MMWGESPSOZLGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c15-12-3-4-13(16)14(12)20-6-5-19-21(17,18)11-8-9-1-2-10(11)7-9/h3-4,9-11,15-16H,1-2,5-8H2.
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate?
2-(2,5-dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate has a molecular weight of 333.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)sulfanylethyl bicyclo[2.2.1]heptane-2-sulfonate is sourced from PubChem (CID 123280717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).