4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid

C20H11F3N2O3S — CID 118001256

IUPAC4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid
SMILESN#Cc1c(F)c(F)c(CCc2cc(S(=O)(=O)O)cc3ccccc23)c(F)c1C#N
InChIInChI=1S/C20H11F3N2O3S/c21-18-15(19(22)20(23)17(10-25)16(18)9-24)6-5-12-8-13(29(26,27)28)7-11-3-1-2-4-14(11)12/h1-4,7-8H,5-6H2,(H,26,27,28)
InChIKeyRZSMDXCNWIFACH-UHFFFAOYSA-N
MW416.38 g/mol
LogP4.03
Rot. Bonds4

About 4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid

4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid (PubChem CID 118001256) has the molecular formula C20H11F3N2O3S and a molecular weight of 416.38 g/mol. Its IUPAC name is 4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid
PubChem CID118001256
Molecular FormulaC20H11F3N2O3S
Molecular Weight416.38 g/mol
Exact Mass416.04
IUPAC Name4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid
SMILESN#Cc1c(F)c(F)c(CCc2cc(S(=O)(=O)O)cc3ccccc23)c(F)c1C#N
InChIInChI=1S/C20H11F3N2O3S/c21-18-15(19(22)20(23)17(10-25)16(18)9-24)6-5-12-8-13(29(26,27)28)7-11-3-1-2-4-14(11)12/h1-4,7-8H,5-6H2,(H,26,27,28)
InChIKeyRZSMDXCNWIFACH-UHFFFAOYSA-N
XLogP4.03
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;4-propylnaphthalene-2-sulfonic acid
CID 173430311
4-fluoronaphthalene-2-sulfonic acid
CID 56841923
5-(3,4-dicyano-2,5,6-trifluorophenoxy)naphthalene-2-sulfonic acid
CID 169036345
4-methylnaphthalene-2-sulfonic acid
CID 15706019
sodium 3-sulfonaphthalen-1-olate
CID 101310118
4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine
CID 91179025
8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid
CID 22833442
lithium;hydride;naphthalene-1-sulfonic acid;hydrate
CID 173436914
1,6-NAPHTHALENEDISULFONIC ACID, DISODIUM SALT DIHYDRATE
CID 126960168
1-ethyl-2-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]naphthalene
CID 173254682
3,4-dipropylnaphthalene-2-sulfonic acid
CID 101323866
4,9-dihydroxyanthracene-2-sulfonic acid
CID 141399647

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid?
The IUPAC name of 4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid (CID 118001256) is 4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid is N#Cc1c(F)c(F)c(CCc2cc(S(=O)(=O)O)cc3ccccc23)c(F)c1C#N.
What is the InChIKey of 4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid?
The InChIKey is RZSMDXCNWIFACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N2O3S/c21-18-15(19(22)20(23)17(10-25)16(18)9-24)6-5-12-8-13(29(26,27)28)7-11-3-1-2-4-14(11)12/h1-4,7-8H,5-6H2,(H,26,27,28).
What are the key properties of 4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid?
4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid has a molecular weight of 416.38 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 118001256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).