(2,5-dihydroxypyrrol-1-yl) octane-1-sulfonate

C12H21NO5S — CID 54249253

IUPAC(2,5-dihydroxypyrrol-1-yl) octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C12H21NO5S/c1-2-3-4-5-6-7-10-19(16,17)18-13-11(14)8-9-12(13)15/h8-9,14-15H,2-7,10H2,1H3
InChIKeyQVOLUJDTJPQXPL-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.02
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) octane-1-sulfonate

(2,5-dihydroxypyrrol-1-yl) octane-1-sulfonate (PubChem CID 54249253) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) octane-1-sulfonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) octane-1-sulfonate
PubChem CID54249253
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name(2,5-dihydroxypyrrol-1-yl) octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C12H21NO5S/c1-2-3-4-5-6-7-10-19(16,17)18-13-11(14)8-9-12(13)15/h8-9,14-15H,2-7,10H2,1H3
InChIKeyQVOLUJDTJPQXPL-UHFFFAOYSA-N
XLogP2.02
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
CID 54099864
2-(2,5-Dihydroxypyrrol-1-yl)ethanesulfonic acid
CID 54209766
1-Propylsulfanylpyrrole-2,5-diol
CID 124033477
(2,5-Dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 54159390
(2,5-Dihydroxypyrrol-1-yl) trifluoromethanesulfonate
CID 54270690
2-(2,5-Dihydroxypyrrol-1-yl)ethanesulfonyl fluoride
CID 91058313
(2,5-Dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate
CID 91207751
(2,5-Dihydroxypyrrol-1-yl)oxy trifluoromethanesulfinate
CID 91242055
(2,5-Dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 91245114
(2,5-Dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate
CID 123435068
(2,5-Dihydroxypyrrol-1-yl) trifluoromethanesulfinate
CID 123539093
(2,5-Dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate
CID 123601513

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) octane-1-sulfonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) octane-1-sulfonate (CID 54249253) is (2,5-dihydroxypyrrol-1-yl) octane-1-sulfonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) octane-1-sulfonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) octane-1-sulfonate is CCCCCCCCS(=O)(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) octane-1-sulfonate?
The InChIKey is QVOLUJDTJPQXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-2-3-4-5-6-7-10-19(16,17)18-13-11(14)8-9-12(13)15/h8-9,14-15H,2-7,10H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) octane-1-sulfonate?
(2,5-dihydroxypyrrol-1-yl) octane-1-sulfonate has a molecular weight of 291.37 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) octane-1-sulfonate is sourced from PubChem (CID 54249253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).