4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]benzenesulfinate

C13H12NO6S- — CID 57087008

IUPAC4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]benzenesulfinate
SMILESO=C(CCc1ccc(S(=O)[O-])cc1)On1c(O)ccc1O
InChIInChI=1S/C13H13NO6S/c15-11-6-7-12(16)14(11)20-13(17)8-3-9-1-4-10(5-2-9)21(18)19/h1-2,4-7,15-16H,3,8H2,(H,18,19)/p-1
InChIKeyCTBKOLFLJYKUDO-UHFFFAOYSA-M
MW310.31 g/mol
LogP0.73
Rot. Bonds5

About 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]benzenesulfinate

4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]benzenesulfinate (PubChem CID 57087008) has the molecular formula C13H12NO6S- and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]benzenesulfinate.

Molecular Properties

Compound Name4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]benzenesulfinate
PubChem CID57087008
Molecular FormulaC13H12NO6S-
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC Name4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]benzenesulfinate
SMILESO=C(CCc1ccc(S(=O)[O-])cc1)On1c(O)ccc1O
InChIInChI=1S/C13H13NO6S/c15-11-6-7-12(16)14(11)20-13(17)8-3-9-1-4-10(5-2-9)21(18)19/h1-2,4-7,15-16H,3,8H2,(H,18,19)/p-1
InChIKeyCTBKOLFLJYKUDO-UHFFFAOYSA-M
XLogP0.73
TPSA111.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 3-(1H-pyrrol-3-yl)propanoate
CID 91566809
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
(2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate
CID 136655429
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate
CID 90907971
(2,5-dihydroxypyrrol-1-yl) 3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoate
CID 123934425
(2,5-dihydroxypyrrol-1-yl) 5-aminopentanoate
CID 91419311
(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
4-(2-ethoxy-2-oxoethyl)benzenesulfinate
CID 144684303
(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
CID 91128975
(2,5-dihydroxypyrrol-1-yl) 2-phosphanyloxyacetate
CID 54352633
(2,5-dihydroxypyrrol-1-yl) 3-(4-hydroxyphenoxy)propanoate
CID 91318802

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]benzenesulfinate?
The IUPAC name of 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]benzenesulfinate (CID 57087008) is 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]benzenesulfinate.
What is the SMILES notation for 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]benzenesulfinate?
The canonical SMILES for 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]benzenesulfinate is O=C(CCc1ccc(S(=O)[O-])cc1)On1c(O)ccc1O.
What is the InChIKey of 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]benzenesulfinate?
The InChIKey is CTBKOLFLJYKUDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO6S/c15-11-6-7-12(16)14(11)20-13(17)8-3-9-1-4-10(5-2-9)21(18)19/h1-2,4-7,15-16H,3,8H2,(H,18,19)/p-1.
What are the key properties of 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]benzenesulfinate?
4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]benzenesulfinate has a molecular weight of 310.31 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]benzenesulfinate is sourced from PubChem (CID 57087008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).