3-(2,5-dihydroxypyrrol-1-yl)-2,2-bis(sulfanyl)-3,3-disulfopropanoic acid

C7H9NO10S4 — CID 56990741

IUPAC3-(2,5-dihydroxypyrrol-1-yl)-2,2-bis(sulfanyl)-3,3-disulfopropanoic acid
SMILESO=C(O)C(S)(S)C(n1c(O)ccc1O)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H9NO10S4/c9-3-1-2-4(10)8(3)7(21(13,14)15,22(16,17)18)6(19,20)5(11)12/h1-2,9-10,19-20H,(H,11,12)(H,13,14,15)(H,16,17,18)
InChIKeyYUCLRLGQOJJAOL-UHFFFAOYSA-N
MW395.41 g/mol
LogP-1.07
Rot. Bonds5

About 3-(2,5-dihydroxypyrrol-1-yl)-2,2-bis(sulfanyl)-3,3-disulfopropanoic acid

3-(2,5-dihydroxypyrrol-1-yl)-2,2-bis(sulfanyl)-3,3-disulfopropanoic acid (PubChem CID 56990741) has the molecular formula C7H9NO10S4 and a molecular weight of 395.41 g/mol. Its IUPAC name is 3-(2,5-dihydroxypyrrol-1-yl)-2,2-bis(sulfanyl)-3,3-disulfopropanoic acid.

Molecular Properties

Compound Name3-(2,5-dihydroxypyrrol-1-yl)-2,2-bis(sulfanyl)-3,3-disulfopropanoic acid
PubChem CID56990741
Molecular FormulaC7H9NO10S4
Molecular Weight395.41 g/mol
Exact Mass394.91
IUPAC Name3-(2,5-dihydroxypyrrol-1-yl)-2,2-bis(sulfanyl)-3,3-disulfopropanoic acid
SMILESO=C(O)C(S)(S)C(n1c(O)ccc1O)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H9NO10S4/c9-3-1-2-4(10)8(3)7(21(13,14)15,22(16,17)18)6(19,20)5(11)12/h1-2,9-10,19-20H,(H,11,12)(H,13,14,15)(H,16,17,18)
InChIKeyYUCLRLGQOJJAOL-UHFFFAOYSA-N
XLogP-1.07
TPSA191.43 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.41
LogP ≤ 5-1.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-Carboxy-1-(2,5-dihydroxypyrrol-1-yl)-2-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 53725262
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
2-[[1-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 53955177
3-[[2-Carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
CID 57129339
3-(2,5-Dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
CID 91329657
Disulfanyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 53667797
3-(2,5-Dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 53745550
2-(2,5-Dihydroxypyrrol-1-yl)-2-sulfobutanedioic acid
CID 53880035
3-(2,5-Dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid
CID 57057447
3-(2,5-Dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid
CID 57138655
2-(2,5-Dihydroxypyrrol-1-yl)-2-sulfoacetic acid
CID 57285468
2-(2,5-Dihydroxypyrrol-1-yl)-2,3-disulfobutanedioic acid
CID 90742588

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)-2,2-bis(sulfanyl)-3,3-disulfopropanoic acid?
The IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)-2,2-bis(sulfanyl)-3,3-disulfopropanoic acid (CID 56990741) is 3-(2,5-dihydroxypyrrol-1-yl)-2,2-bis(sulfanyl)-3,3-disulfopropanoic acid.
What is the SMILES notation for 3-(2,5-dihydroxypyrrol-1-yl)-2,2-bis(sulfanyl)-3,3-disulfopropanoic acid?
The canonical SMILES for 3-(2,5-dihydroxypyrrol-1-yl)-2,2-bis(sulfanyl)-3,3-disulfopropanoic acid is O=C(O)C(S)(S)C(n1c(O)ccc1O)(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-(2,5-dihydroxypyrrol-1-yl)-2,2-bis(sulfanyl)-3,3-disulfopropanoic acid?
The InChIKey is YUCLRLGQOJJAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO10S4/c9-3-1-2-4(10)8(3)7(21(13,14)15,22(16,17)18)6(19,20)5(11)12/h1-2,9-10,19-20H,(H,11,12)(H,13,14,15)(H,16,17,18).
What are the key properties of 3-(2,5-dihydroxypyrrol-1-yl)-2,2-bis(sulfanyl)-3,3-disulfopropanoic acid?
3-(2,5-dihydroxypyrrol-1-yl)-2,2-bis(sulfanyl)-3,3-disulfopropanoic acid has a molecular weight of 395.41 g/mol, XLogP of -1.07, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxypyrrol-1-yl)-2,2-bis(sulfanyl)-3,3-disulfopropanoic acid is sourced from PubChem (CID 56990741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).