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

C23H17ClF5NO4S5 — CID 87114999

IUPAC2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]-4-chloronaphthalene-2-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OC(SF)(SF)c1ccc(SF)c(SF)c1SF)C(=O)O
InChIInChI=1S/C23H17ClF5NO4S5/c1-3-22(2,21(32)33)30-20(31)13-10-15(24)11-6-4-5-7-12(11)17(13)34-23(38-28,39-29)14-8-9-16(35-25)19(37-27)18(14)36-26/h4-10H,3H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyWQVCJFNZOWGVOW-UHFFFAOYSA-N
MW662.17 g/mol
LogP9.83
Rot. Bonds12

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

2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]-4-chloronaphthalene-2-carbonyl]amino]-2-methylbutanoic acid (PubChem CID 87114999) has the molecular formula C23H17ClF5NO4S5 and a molecular weight of 662.17 g/mol. Its IUPAC name is 2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]-4-chloronaphthalene-2-carbonyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]-4-chloronaphthalene-2-carbonyl]amino]-2-methylbutanoic acid
PubChem CID87114999
Molecular FormulaC23H17ClF5NO4S5
Molecular Weight662.17 g/mol
Exact Mass660.94
IUPAC Name2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]-4-chloronaphthalene-2-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OC(SF)(SF)c1ccc(SF)c(SF)c1SF)C(=O)O
InChIInChI=1S/C23H17ClF5NO4S5/c1-3-22(2,21(32)33)30-20(31)13-10-15(24)11-6-4-5-7-12(11)17(13)34-23(38-28,39-29)14-8-9-16(35-25)19(37-27)18(14)36-26/h4-10H,3H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyWQVCJFNZOWGVOW-UHFFFAOYSA-N
XLogP9.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.17
LogP ≤ 59.83
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]-4-chloronaphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]-4-chloronaphthalene-2-carbonyl]amino]-2-methylbutanoic acid (CID 87114999) is 2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]-4-chloronaphthalene-2-carbonyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]-4-chloronaphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]-4-chloronaphthalene-2-carbonyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OC(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]-4-chloronaphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
The InChIKey is WQVCJFNZOWGVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF5NO4S5/c1-3-22(2,21(32)33)30-20(31)13-10-15(24)11-6-4-5-7-12(11)17(13)34-23(38-28,39-29)14-8-9-16(35-25)19(37-27)18(14)36-26/h4-10H,3H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]-4-chloronaphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]-4-chloronaphthalene-2-carbonyl]amino]-2-methylbutanoic acid has a molecular weight of 662.17 g/mol, XLogP of 9.83, 12 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]-4-chloronaphthalene-2-carbonyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 87114999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).