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

C9H15NO5S — CID 54187658

IUPAC(2,5-dihydroxypyrrol-1-yl) pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C9H15NO5S/c1-2-3-4-7-16(13,14)15-10-8(11)5-6-9(10)12/h5-6,11-12H,2-4,7H2,1H3
InChIKeyPGFLQUGJQHBVOG-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.85
Rot. Bonds6

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

(2,5-dihydroxypyrrol-1-yl) pentane-1-sulfonate (PubChem CID 54187658) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) pentane-1-sulfonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) pentane-1-sulfonate
PubChem CID54187658
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C9H15NO5S/c1-2-3-4-7-16(13,14)15-10-8(11)5-6-9(10)12/h5-6,11-12H,2-4,7H2,1H3
InChIKeyPGFLQUGJQHBVOG-UHFFFAOYSA-N
XLogP0.85
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.85
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) hydrogen carbonate
CID 53696361
1,2,5-Trihydroxypyrrole-3-sulfonic acid
CID 53784172
1-Hydroxypyrrole-2,5-diol
CID 53887891
(2,5-Dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
CID 54099864
2-(2,5-Dihydroxypyrrol-1-yl)ethanesulfonic acid
CID 54209766
(2,5-Dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate
CID 54307670
O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate
CID 54365799
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
Methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
CID 91076463

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) pentane-1-sulfonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) pentane-1-sulfonate (CID 54187658) is (2,5-dihydroxypyrrol-1-yl) pentane-1-sulfonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) pentane-1-sulfonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) pentane-1-sulfonate is CCCCCS(=O)(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) pentane-1-sulfonate?
The InChIKey is PGFLQUGJQHBVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-2-3-4-7-16(13,14)15-10-8(11)5-6-9(10)12/h5-6,11-12H,2-4,7H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) pentane-1-sulfonate?
(2,5-dihydroxypyrrol-1-yl) pentane-1-sulfonate has a molecular weight of 249.29 g/mol, XLogP of 0.85, 6 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) pentane-1-sulfonate is sourced from PubChem (CID 54187658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).