[(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid

C17H14BrClNO5PS — CID 59534098

IUPAC[(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid
SMILESO=P(O)(O)CN(c1cccc2ccccc12)S(=O)(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C17H14BrClNO5PS/c18-13-8-14(19)10-15(9-13)27(24,25)20(11-26(21,22)23)17-7-3-5-12-4-1-2-6-16(12)17/h1-10H,11H2,(H2,21,22,23)
InChIKeyYALORNPPFJVROW-UHFFFAOYSA-N
MW490.70 g/mol
LogP4.59
Rot. Bonds5

About [(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid

[(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid (PubChem CID 59534098) has the molecular formula C17H14BrClNO5PS and a molecular weight of 490.70 g/mol. Its IUPAC name is [(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid.

Molecular Properties

Compound Name[(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid
PubChem CID59534098
Molecular FormulaC17H14BrClNO5PS
Molecular Weight490.70 g/mol
Exact Mass488.92
IUPAC Name[(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid
SMILESO=P(O)(O)CN(c1cccc2ccccc12)S(=O)(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C17H14BrClNO5PS/c18-13-8-14(19)10-15(9-13)27(24,25)20(11-26(21,22)23)17-7-3-5-12-4-1-2-6-16(12)17/h1-10H,11H2,(H2,21,22,23)
InChIKeyYALORNPPFJVROW-UHFFFAOYSA-N
XLogP4.59
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.70
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid?
The IUPAC name of [(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid (CID 59534098) is [(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid.
What is the SMILES notation for [(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid?
The canonical SMILES for [(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid is O=P(O)(O)CN(c1cccc2ccccc12)S(=O)(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of [(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid?
The InChIKey is YALORNPPFJVROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClNO5PS/c18-13-8-14(19)10-15(9-13)27(24,25)20(11-26(21,22)23)17-7-3-5-12-4-1-2-6-16(12)17/h1-10H,11H2,(H2,21,22,23).
What are the key properties of [(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid?
[(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid has a molecular weight of 490.70 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid is sourced from PubChem (CID 59534098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).