1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid

C19H13F2NO6S — CID 177295076

IUPAC1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid
SMILESO=C(Nc1cccc2ccccc12)c1ccccc1OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C19H13F2NO6S/c20-19(21,29(25,26)27)18(24)28-16-11-4-3-9-14(16)17(23)22-15-10-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,25,26,27)
InChIKeyPJOOWRRXSLXLHS-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.48
Rot. Bonds5

About 1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid (PubChem CID 177295076) has the molecular formula C19H13F2NO6S and a molecular weight of 421.38 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid
PubChem CID177295076
Molecular FormulaC19H13F2NO6S
Molecular Weight421.38 g/mol
Exact Mass421.04
IUPAC Name1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid
SMILESO=C(Nc1cccc2ccccc12)c1ccccc1OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C19H13F2NO6S/c20-19(21,29(25,26)27)18(24)28-16-11-4-3-9-14(16)17(23)22-15-10-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,25,26,27)
InChIKeyPJOOWRRXSLXLHS-UHFFFAOYSA-N
XLogP3.48
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-carbamoylphenyl) N-naphthalen-1-ylcarbamate
CID 4121359
2-(naphthalen-1-ylcarbamoyl)benzoic acid
CID 67617466
2-(difluoromethoxy)-3-methoxy-N-naphthalen-1-ylbenzamide
CID 112762767
2-fluoro-3-methyl-N-naphthalen-1-ylbenzamide
CID 80710420
N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 1278699
2,4-difluoro-N-naphthalen-1-ylbenzamide
CID 2981920
[5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(naphthalen-1-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
CID 153463845
1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid
CID 168852817
2-chloro-4-fluoro-N-naphthalen-1-ylbenzamide
CID 26087324
[2-[(2-aminophenyl)carbamoyl]phenyl] trifluoromethanesulfonate
CID 10970426
N-(2-iodophenyl)naphthalene-1-carboxamide
CID 11660752
2-naphthalen-1-ylperoxy-N-phenylbenzamide
CID 57106650

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid (CID 177295076) is 1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid is O=C(Nc1cccc2ccccc12)c1ccccc1OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid?
The InChIKey is PJOOWRRXSLXLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2NO6S/c20-19(21,29(25,26)27)18(24)28-16-11-4-3-9-14(16)17(23)22-15-10-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,25,26,27).
What are the key properties of 1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid has a molecular weight of 421.38 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 177295076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).