10-fluoro-4-methoxy-6-methylanthracene-2,9-disulfonic acid

C16H13FO7S2 — CID 159248431

IUPAC10-fluoro-4-methoxy-6-methylanthracene-2,9-disulfonic acid
SMILESCOc1cc(S(=O)(=O)O)cc2c(S(=O)(=O)O)c3ccc(C)cc3c(F)c12
InChIInChI=1S/C16H13FO7S2/c1-8-3-4-10-11(5-8)15(17)14-12(16(10)26(21,22)23)6-9(25(18,19)20)7-13(14)24-2/h3-7H,1-2H3,(H,18,19,20)(H,21,22,23)
InChIKeyBOUSOQHBKAUJOM-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.94
Rot. Bonds3

About 10-fluoro-4-methoxy-6-methylanthracene-2,9-disulfonic acid

10-fluoro-4-methoxy-6-methylanthracene-2,9-disulfonic acid (PubChem CID 159248431) has the molecular formula C16H13FO7S2 and a molecular weight of 400.41 g/mol. Its IUPAC name is 10-fluoro-4-methoxy-6-methylanthracene-2,9-disulfonic acid.

Molecular Properties

Compound Name10-fluoro-4-methoxy-6-methylanthracene-2,9-disulfonic acid
PubChem CID159248431
Molecular FormulaC16H13FO7S2
Molecular Weight400.41 g/mol
Exact Mass400.01
IUPAC Name10-fluoro-4-methoxy-6-methylanthracene-2,9-disulfonic acid
SMILESCOc1cc(S(=O)(=O)O)cc2c(S(=O)(=O)O)c3ccc(C)cc3c(F)c12
InChIInChI=1S/C16H13FO7S2/c1-8-3-4-10-11(5-8)15(17)14-12(16(10)26(21,22)23)6-9(25(18,19)20)7-13(14)24-2/h3-7H,1-2H3,(H,18,19,20)(H,21,22,23)
InChIKeyBOUSOQHBKAUJOM-UHFFFAOYSA-N
XLogP2.94
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-4-methoxy-6-methylanthracene-2,9-disulfonic acid?
The IUPAC name of 10-fluoro-4-methoxy-6-methylanthracene-2,9-disulfonic acid (CID 159248431) is 10-fluoro-4-methoxy-6-methylanthracene-2,9-disulfonic acid.
What is the SMILES notation for 10-fluoro-4-methoxy-6-methylanthracene-2,9-disulfonic acid?
The canonical SMILES for 10-fluoro-4-methoxy-6-methylanthracene-2,9-disulfonic acid is COc1cc(S(=O)(=O)O)cc2c(S(=O)(=O)O)c3ccc(C)cc3c(F)c12.
What is the InChIKey of 10-fluoro-4-methoxy-6-methylanthracene-2,9-disulfonic acid?
The InChIKey is BOUSOQHBKAUJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO7S2/c1-8-3-4-10-11(5-8)15(17)14-12(16(10)26(21,22)23)6-9(25(18,19)20)7-13(14)24-2/h3-7H,1-2H3,(H,18,19,20)(H,21,22,23).
What are the key properties of 10-fluoro-4-methoxy-6-methylanthracene-2,9-disulfonic acid?
10-fluoro-4-methoxy-6-methylanthracene-2,9-disulfonic acid has a molecular weight of 400.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-4-methoxy-6-methylanthracene-2,9-disulfonic acid is sourced from PubChem (CID 159248431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).