2-(2-sulfopyrrol-1-yl)acetic acid

C6H7NO5S — CID 88794744

IUPAC2-(2-sulfopyrrol-1-yl)acetic acid
SMILESO=C(O)Cn1cccc1S(=O)(=O)O
InChIInChI=1S/C6H7NO5S/c8-6(9)4-7-3-1-2-5(7)13(10,11)12/h1-3H,4H2,(H,8,9)(H,10,11,12)
InChIKeyANJIABXNHJQDAM-UHFFFAOYSA-N
MW205.19 g/mol
LogP-0.18
Rot. Bonds3

About 2-(2-sulfopyrrol-1-yl)acetic acid

2-(2-sulfopyrrol-1-yl)acetic acid (PubChem CID 88794744) has the molecular formula C6H7NO5S and a molecular weight of 205.19 g/mol. Its IUPAC name is 2-(2-sulfopyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-sulfopyrrol-1-yl)acetic acid
PubChem CID88794744
Molecular FormulaC6H7NO5S
Molecular Weight205.19 g/mol
Exact Mass205.00
IUPAC Name2-(2-sulfopyrrol-1-yl)acetic acid
SMILESO=C(O)Cn1cccc1S(=O)(=O)O
InChIInChI=1S/C6H7NO5S/c8-6(9)4-7-3-1-2-5(7)13(10,11)12/h1-3H,4H2,(H,8,9)(H,10,11,12)
InChIKeyANJIABXNHJQDAM-UHFFFAOYSA-N
XLogP-0.18
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfopyrrol-1-yl)acetic acid?
The IUPAC name of 2-(2-sulfopyrrol-1-yl)acetic acid (CID 88794744) is 2-(2-sulfopyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-(2-sulfopyrrol-1-yl)acetic acid?
The canonical SMILES for 2-(2-sulfopyrrol-1-yl)acetic acid is O=C(O)Cn1cccc1S(=O)(=O)O.
What is the InChIKey of 2-(2-sulfopyrrol-1-yl)acetic acid?
The InChIKey is ANJIABXNHJQDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO5S/c8-6(9)4-7-3-1-2-5(7)13(10,11)12/h1-3H,4H2,(H,8,9)(H,10,11,12).
What are the key properties of 2-(2-sulfopyrrol-1-yl)acetic acid?
2-(2-sulfopyrrol-1-yl)acetic acid has a molecular weight of 205.19 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfopyrrol-1-yl)acetic acid is sourced from PubChem (CID 88794744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).