[4-[(4-fluorophenyl)methyl]-1,3,6,7-tetramethoxy-9-oxoxanthen-2-yl]sulfamic acid

C24H22FNO9S — CID 174564084

IUPAC[4-[(4-fluorophenyl)methyl]-1,3,6,7-tetramethoxy-9-oxoxanthen-2-yl]sulfamic acid
SMILESCOc1cc2oc3c(Cc4ccc(F)cc4)c(OC)c(NS(=O)(=O)O)c(OC)c3c(=O)c2cc1OC
InChIInChI=1S/C24H22FNO9S/c1-31-17-10-14-16(11-18(17)32-2)35-22-15(9-12-5-7-13(25)8-6-12)23(33-3)20(26-36(28,29)30)24(34-4)19(22)21(14)27/h5-8,10-11,26H,9H2,1-4H3,(H,28,29,30)
InChIKeyRVKGHYICCNNMDG-UHFFFAOYSA-N
MW519.50 g/mol
LogP3.93
Rot. Bonds8

About [4-[(4-fluorophenyl)methyl]-1,3,6,7-tetramethoxy-9-oxoxanthen-2-yl]sulfamic acid

[4-[(4-fluorophenyl)methyl]-1,3,6,7-tetramethoxy-9-oxoxanthen-2-yl]sulfamic acid (PubChem CID 174564084) has the molecular formula C24H22FNO9S and a molecular weight of 519.50 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-1,3,6,7-tetramethoxy-9-oxoxanthen-2-yl]sulfamic acid.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-1,3,6,7-tetramethoxy-9-oxoxanthen-2-yl]sulfamic acid
PubChem CID174564084
Molecular FormulaC24H22FNO9S
Molecular Weight519.50 g/mol
Exact Mass519.10
IUPAC Name[4-[(4-fluorophenyl)methyl]-1,3,6,7-tetramethoxy-9-oxoxanthen-2-yl]sulfamic acid
SMILESCOc1cc2oc3c(Cc4ccc(F)cc4)c(OC)c(NS(=O)(=O)O)c(OC)c3c(=O)c2cc1OC
InChIInChI=1S/C24H22FNO9S/c1-31-17-10-14-16(11-18(17)32-2)35-22-15(9-12-5-7-13(25)8-6-12)23(33-3)20(26-36(28,29)30)24(34-4)19(22)21(14)27/h5-8,10-11,26H,9H2,1-4H3,(H,28,29,30)
InChIKeyRVKGHYICCNNMDG-UHFFFAOYSA-N
XLogP3.93
TPSA133.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [4-[(4-fluorophenyl)methyl]-1,3,6,7-tetramethoxy-9-oxoxanthen-2-yl]sulfamic acid?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-1,3,6,7-tetramethoxy-9-oxoxanthen-2-yl]sulfamic acid (CID 174564084) is [4-[(4-fluorophenyl)methyl]-1,3,6,7-tetramethoxy-9-oxoxanthen-2-yl]sulfamic acid.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-1,3,6,7-tetramethoxy-9-oxoxanthen-2-yl]sulfamic acid?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-1,3,6,7-tetramethoxy-9-oxoxanthen-2-yl]sulfamic acid is COc1cc2oc3c(Cc4ccc(F)cc4)c(OC)c(NS(=O)(=O)O)c(OC)c3c(=O)c2cc1OC.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-1,3,6,7-tetramethoxy-9-oxoxanthen-2-yl]sulfamic acid?
The InChIKey is RVKGHYICCNNMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO9S/c1-31-17-10-14-16(11-18(17)32-2)35-22-15(9-12-5-7-13(25)8-6-12)23(33-3)20(26-36(28,29)30)24(34-4)19(22)21(14)27/h5-8,10-11,26H,9H2,1-4H3,(H,28,29,30).
What are the key properties of [4-[(4-fluorophenyl)methyl]-1,3,6,7-tetramethoxy-9-oxoxanthen-2-yl]sulfamic acid?
[4-[(4-fluorophenyl)methyl]-1,3,6,7-tetramethoxy-9-oxoxanthen-2-yl]sulfamic acid has a molecular weight of 519.50 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-1,3,6,7-tetramethoxy-9-oxoxanthen-2-yl]sulfamic acid is sourced from PubChem (CID 174564084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).