naphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene

C17H8F8O3S — CID 87521196

IUPACnaphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene
SMILESFc1c(F)c(F)c(C(F)(F)F)c(F)c1F.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C10H8O3S.C7F8/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h1-7H,(H,11,12,13);
InChIKeyJFGNXAGDKKTXCJ-UHFFFAOYSA-N
MW444.30 g/mol
LogP5.49
Rot. Bonds1

About naphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene

naphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene (PubChem CID 87521196) has the molecular formula C17H8F8O3S and a molecular weight of 444.30 g/mol. Its IUPAC name is naphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene.

Molecular Properties

Compound Namenaphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene
PubChem CID87521196
Molecular FormulaC17H8F8O3S
Molecular Weight444.30 g/mol
Exact Mass444.01
IUPAC Namenaphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene
SMILESFc1c(F)c(F)c(C(F)(F)F)c(F)c1F.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C10H8O3S.C7F8/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h1-7H,(H,11,12,13);
InChIKeyJFGNXAGDKKTXCJ-UHFFFAOYSA-N
XLogP5.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.30
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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_2', 'substructure': 'N/A'}

Analyze naphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

naphthalene-1-sulfonic acid
CID 158712346
CID 87877281
CID 87877281
aluminum naphthalene-1-sulfonic acid
CID 19753639
lithium;hydride;naphthalene-1-sulfonic acid;hydrate
CID 173436914
potassium;hydride;naphthalene-1-sulfonic acid
CID 173036389
CID 87599032
CID 87599032
methanamine;naphthalene-1-sulfonic acid
CID 174421353
disodium;hydride;naphthalene-1-sulfonic acid;sulfuric acid
CID 174856610
naphthalene-1-sulfonic acid;propan-2-one
CID 159625116
naphthalene-1-sulfonic acid;phosphoric acid
CID 157288901
bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid
CID 87267180
naphthalene-1-sulfonic acid;2H-triazole
CID 122441144

Frequently Asked Questions

What is the IUPAC name of naphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene?
The IUPAC name of naphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene (CID 87521196) is naphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene.
What is the SMILES notation for naphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene?
The canonical SMILES for naphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene is Fc1c(F)c(F)c(C(F)(F)F)c(F)c1F.O=S(=O)(O)c1cccc2ccccc12.
What is the InChIKey of naphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene?
The InChIKey is JFGNXAGDKKTXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S.C7F8/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h1-7H,(H,11,12,13);.
What are the key properties of naphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene?
naphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene has a molecular weight of 444.30 g/mol, XLogP of 5.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene is sourced from PubChem (CID 87521196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).