2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

C22H16F5NO4S5 — CID 23132838

IUPAC2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OC(SF)(SF)c1ccc(SF)c(SF)c1SF)C(=O)O
InChIInChI=1S/C22H16F5NO4S5/c1-21(2,20(30)31)28-19(29)13-8-7-11-5-3-4-6-12(11)16(13)32-22(36-26,37-27)14-9-10-15(33-23)18(35-25)17(14)34-24/h3-10H,1-2H3,(H,28,29)(H,30,31)
InChIKeyKZABNXFQASNRDA-UHFFFAOYSA-N
MW613.70 g/mol
LogP8.79
Rot. Bonds11

About 2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 23132838) has the molecular formula C22H16F5NO4S5 and a molecular weight of 613.70 g/mol. Its IUPAC name is 2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID23132838
Molecular FormulaC22H16F5NO4S5
Molecular Weight613.70 g/mol
Exact Mass612.96
IUPAC Name2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OC(SF)(SF)c1ccc(SF)c(SF)c1SF)C(=O)O
InChIInChI=1S/C22H16F5NO4S5/c1-21(2,20(30)31)28-19(29)13-8-7-11-5-3-4-6-12(11)16(13)32-22(36-26,37-27)14-9-10-15(33-23)18(35-25)17(14)34-24/h3-10H,1-2H3,(H,28,29)(H,30,31)
InChIKeyKZABNXFQASNRDA-UHFFFAOYSA-N
XLogP8.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.70
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (CID 23132838) is 2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1ccc2ccccc2c1OC(SF)(SF)c1ccc(SF)c(SF)c1SF)C(=O)O.
What is the InChIKey of 2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is KZABNXFQASNRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5NO4S5/c1-21(2,20(30)31)28-19(29)13-8-7-11-5-3-4-6-12(11)16(13)32-22(36-26,37-27)14-9-10-15(33-23)18(35-25)17(14)34-24/h3-10H,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 613.70 g/mol, XLogP of 8.79, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 23132838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).