(2,3,4,5,6-pentafluorophenyl) 5-(dimethylamino)naphthalene-1-sulfonate

C18H12F5NO3S — CID 2783232

IUPAC(2,3,4,5,6-pentafluorophenyl) 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)cccc12
InChIInChI=1S/C18H12F5NO3S/c1-24(2)11-7-3-6-10-9(11)5-4-8-12(10)28(25,26)27-18-16(22)14(20)13(19)15(21)17(18)23/h3-8H,1-2H3
InChIKeyMSIKOYZKWLXDEG-UHFFFAOYSA-N
MW417.36 g/mol
LogP4.37
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 5-(dimethylamino)naphthalene-1-sulfonate

(2,3,4,5,6-pentafluorophenyl) 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 2783232) has the molecular formula C18H12F5NO3S and a molecular weight of 417.36 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID2783232
Molecular FormulaC18H12F5NO3S
Molecular Weight417.36 g/mol
Exact Mass417.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)cccc12
InChIInChI=1S/C18H12F5NO3S/c1-24(2)11-7-3-6-10-9(11)5-4-8-12(10)28(25,26)27-18-16(22)14(20)13(19)15(21)17(18)23/h3-8H,1-2H3
InChIKeyMSIKOYZKWLXDEG-UHFFFAOYSA-N
XLogP4.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-(dimethylamino)naphthalene-1-sulfonate (CID 2783232) is (2,3,4,5,6-pentafluorophenyl) 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-(dimethylamino)naphthalene-1-sulfonate is CN(C)c1cccc2c(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)cccc12.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is MSIKOYZKWLXDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5NO3S/c1-24(2)11-7-3-6-10-9(11)5-4-8-12(10)28(25,26)27-18-16(22)14(20)13(19)15(21)17(18)23/h3-8H,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-(dimethylamino)naphthalene-1-sulfonate?
(2,3,4,5,6-pentafluorophenyl) 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 417.36 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 2783232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).