4-[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]-3-methylbenzenesulfonic acid

C19H25NO7S — CID 123152181

IUPAC4-[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1CCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C19H25NO7S/c1-14-13-16(28(24,25)26)10-9-15(14)7-5-3-2-4-6-8-19(23)27-20-17(21)11-12-18(20)22/h9-13,21-22H,2-8H2,1H3,(H,24,25,26)
InChIKeyXJOBVNHZYZLSLQ-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.99
Rot. Bonds10

About 4-[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]-3-methylbenzenesulfonic acid

4-[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]-3-methylbenzenesulfonic acid (PubChem CID 123152181) has the molecular formula C19H25NO7S and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]-3-methylbenzenesulfonic acid
PubChem CID123152181
Molecular FormulaC19H25NO7S
Molecular Weight411.48 g/mol
Exact Mass411.14
IUPAC Name4-[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1CCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C19H25NO7S/c1-14-13-16(28(24,25)26)10-9-15(14)7-5-3-2-4-6-8-19(23)27-20-17(21)11-12-18(20)22/h9-13,21-22H,2-8H2,1H3,(H,24,25,26)
InChIKeyXJOBVNHZYZLSLQ-UHFFFAOYSA-N
XLogP2.99
TPSA126.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]-3-methylbenzenesulfonic acid?
The IUPAC name of 4-[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]-3-methylbenzenesulfonic acid (CID 123152181) is 4-[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]-3-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]-3-methylbenzenesulfonic acid?
The canonical SMILES for 4-[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]-3-methylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)ccc1CCCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of 4-[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]-3-methylbenzenesulfonic acid?
The InChIKey is XJOBVNHZYZLSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO7S/c1-14-13-16(28(24,25)26)10-9-15(14)7-5-3-2-4-6-8-19(23)27-20-17(21)11-12-18(20)22/h9-13,21-22H,2-8H2,1H3,(H,24,25,26).
What are the key properties of 4-[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]-3-methylbenzenesulfonic acid?
4-[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]-3-methylbenzenesulfonic acid has a molecular weight of 411.48 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]-3-methylbenzenesulfonic acid is sourced from PubChem (CID 123152181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).