5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid

C23H19ClFNO10S2 — CID 91003585

IUPAC5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid
SMILESO=C(CCCCCc1sc(-c2cc3cc(Cl)c(O)c(F)c3oc2=O)cc1S(=O)(=O)O)On1c(O)ccc1O
InChIInChI=1S/C23H19ClFNO10S2/c24-13-9-11-8-12(23(31)35-22(11)20(25)21(13)30)15-10-16(38(32,33)34)14(37-15)4-2-1-3-5-19(29)36-26-17(27)6-7-18(26)28/h6-10,27-28,30H,1-5H2,(H,32,33,34)
InChIKeyYQTJDWFZAINGRA-UHFFFAOYSA-N
MW587.99 g/mol
LogP4.24
Rot. Bonds9

About 5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid

5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid (PubChem CID 91003585) has the molecular formula C23H19ClFNO10S2 and a molecular weight of 587.99 g/mol. Its IUPAC name is 5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid.

Molecular Properties

Compound Name5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid
PubChem CID91003585
Molecular FormulaC23H19ClFNO10S2
Molecular Weight587.99 g/mol
Exact Mass587.01
IUPAC Name5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid
SMILESO=C(CCCCCc1sc(-c2cc3cc(Cl)c(O)c(F)c3oc2=O)cc1S(=O)(=O)O)On1c(O)ccc1O
InChIInChI=1S/C23H19ClFNO10S2/c24-13-9-11-8-12(23(31)35-22(11)20(25)21(13)30)15-10-16(38(32,33)34)14(37-15)4-2-1-3-5-19(29)36-26-17(27)6-7-18(26)28/h6-10,27-28,30H,1-5H2,(H,32,33,34)
InChIKeyYQTJDWFZAINGRA-UHFFFAOYSA-N
XLogP4.24
TPSA176.50 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.99
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid?
The IUPAC name of 5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid (CID 91003585) is 5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid.
What is the SMILES notation for 5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid?
The canonical SMILES for 5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid is O=C(CCCCCc1sc(-c2cc3cc(Cl)c(O)c(F)c3oc2=O)cc1S(=O)(=O)O)On1c(O)ccc1O.
What is the InChIKey of 5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid?
The InChIKey is YQTJDWFZAINGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO10S2/c24-13-9-11-8-12(23(31)35-22(11)20(25)21(13)30)15-10-16(38(32,33)34)14(37-15)4-2-1-3-5-19(29)36-26-17(27)6-7-18(26)28/h6-10,27-28,30H,1-5H2,(H,32,33,34).
What are the key properties of 5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid?
5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid has a molecular weight of 587.99 g/mol, XLogP of 4.24, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid is sourced from PubChem (CID 91003585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).