2-(2,5-dihydroxypyrrol-1-yl)ethanesulfonic acid

C6H9NO5S — CID 54209766

IUPAC2-(2,5-dihydroxypyrrol-1-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCn1c(O)ccc1O
InChIInChI=1S/C6H9NO5S/c8-5-1-2-6(9)7(5)3-4-13(10,11)12/h1-2,8-9H,3-4H2,(H,10,11,12)
InChIKeyPVDAMMHBAUNHPV-UHFFFAOYSA-N
MW207.21 g/mol
LogP-0.21
Rot. Bonds3

About 2-(2,5-dihydroxypyrrol-1-yl)ethanesulfonic acid

2-(2,5-dihydroxypyrrol-1-yl)ethanesulfonic acid (PubChem CID 54209766) has the molecular formula C6H9NO5S and a molecular weight of 207.21 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)ethanesulfonic acid
PubChem CID54209766
Molecular FormulaC6H9NO5S
Molecular Weight207.21 g/mol
Exact Mass207.02
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCn1c(O)ccc1O
InChIInChI=1S/C6H9NO5S/c8-5-1-2-6(9)7(5)3-4-13(10,11)12/h1-2,8-9H,3-4H2,(H,10,11,12)
InChIKeyPVDAMMHBAUNHPV-UHFFFAOYSA-N
XLogP-0.21
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-Methylpyrrole-2,5-diol
CID 21326740
3-[[2-Carboxy-1-(2,5-dihydroxypyrrol-1-yl)-2-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 53725262
1-(Hydroxymethyl)pyrrole-2,5-diol
CID 54060161
1-Ethylpyrrole-2,5-diol
CID 54068298
S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate
CID 54217813
1-Pentylpyrrole-2,5-diol
CID 54382624
3-(2,5-Dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
CID 91329657
1-Propylsulfanylpyrrole-2,5-diol
CID 124033477
1-(3,4,4-Trifluorobut-3-enyl)pyrrole-2,5-diol
CID 53856482
2-(2,5-Dihydroxypyrrol-1-yl)ethanesulfonyl fluoride
CID 91058313
1-(2,2,2-Trifluoroethyl)pyrrole-2,5-diol
CID 91241711
1-(2,2-Difluoroethyl)pyrrole-2,5-diol
CID 123363913

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)ethanesulfonic acid?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)ethanesulfonic acid (CID 54209766) is 2-(2,5-dihydroxypyrrol-1-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)ethanesulfonic acid?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)ethanesulfonic acid is O=S(=O)(O)CCn1c(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)ethanesulfonic acid?
The InChIKey is PVDAMMHBAUNHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5S/c8-5-1-2-6(9)7(5)3-4-13(10,11)12/h1-2,8-9H,3-4H2,(H,10,11,12).
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)ethanesulfonic acid?
2-(2,5-dihydroxypyrrol-1-yl)ethanesulfonic acid has a molecular weight of 207.21 g/mol, XLogP of -0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)ethanesulfonic acid is sourced from PubChem (CID 54209766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).