5-(3,4-dicyano-2,5,6-trifluorophenoxy)naphthalene-2-sulfonic acid

C18H7F3N2O4S — CID 169036345

IUPAC5-(3,4-dicyano-2,5,6-trifluorophenoxy)naphthalene-2-sulfonic acid
SMILESN#Cc1c(F)c(F)c(Oc2cccc3cc(S(=O)(=O)O)ccc23)c(F)c1C#N
InChIInChI=1S/C18H7F3N2O4S/c19-15-12(7-22)13(8-23)16(20)18(17(15)21)27-14-3-1-2-9-6-10(28(24,25)26)4-5-11(9)14/h1-6H,(H,24,25,26)
InChIKeyBBBXOXNILKVDJN-UHFFFAOYSA-N
MW404.33 g/mol
LogP4.04
Rot. Bonds3

About 5-(3,4-dicyano-2,5,6-trifluorophenoxy)naphthalene-2-sulfonic acid

5-(3,4-dicyano-2,5,6-trifluorophenoxy)naphthalene-2-sulfonic acid (PubChem CID 169036345) has the molecular formula C18H7F3N2O4S and a molecular weight of 404.33 g/mol. Its IUPAC name is 5-(3,4-dicyano-2,5,6-trifluorophenoxy)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-(3,4-dicyano-2,5,6-trifluorophenoxy)naphthalene-2-sulfonic acid
PubChem CID169036345
Molecular FormulaC18H7F3N2O4S
Molecular Weight404.33 g/mol
Exact Mass404.01
IUPAC Name5-(3,4-dicyano-2,5,6-trifluorophenoxy)naphthalene-2-sulfonic acid
SMILESN#Cc1c(F)c(F)c(Oc2cccc3cc(S(=O)(=O)O)ccc23)c(F)c1C#N
InChIInChI=1S/C18H7F3N2O4S/c19-15-12(7-22)13(8-23)16(20)18(17(15)21)27-14-3-1-2-9-6-10(28(24,25)26)4-5-11(9)14/h1-6H,(H,24,25,26)
InChIKeyBBBXOXNILKVDJN-UHFFFAOYSA-N
XLogP4.04
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(6-sulfonaphthalen-1-yl)oxynaphthalene-2-sulfonic acid
CID 174648265
5-[4-[4-(6,7-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,3-disulfonic acid
CID 121342185
4-[4-[4-(3,6-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonic acid
CID 88913267
1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid
CID 162080561
1,6-NAPHTHALENEDISULFONIC ACID, DISODIUM SALT DIHYDRATE
CID 126960168
4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid
CID 118001256
4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid
CID 167215059
5-methylsulfanylnaphthalene-2-sulfonic acid
CID 6611028
3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile
CID 22104061
magnesium;5-aminonaphthalene-2-sulfonic acid;hydride
CID 175063134
8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid
CID 22833442
4-[4-[4-[(3,6-disulfo-3,4-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonic acid
CID 138567078

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dicyano-2,5,6-trifluorophenoxy)naphthalene-2-sulfonic acid?
The IUPAC name of 5-(3,4-dicyano-2,5,6-trifluorophenoxy)naphthalene-2-sulfonic acid (CID 169036345) is 5-(3,4-dicyano-2,5,6-trifluorophenoxy)naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-(3,4-dicyano-2,5,6-trifluorophenoxy)naphthalene-2-sulfonic acid?
The canonical SMILES for 5-(3,4-dicyano-2,5,6-trifluorophenoxy)naphthalene-2-sulfonic acid is N#Cc1c(F)c(F)c(Oc2cccc3cc(S(=O)(=O)O)ccc23)c(F)c1C#N.
What is the InChIKey of 5-(3,4-dicyano-2,5,6-trifluorophenoxy)naphthalene-2-sulfonic acid?
The InChIKey is BBBXOXNILKVDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7F3N2O4S/c19-15-12(7-22)13(8-23)16(20)18(17(15)21)27-14-3-1-2-9-6-10(28(24,25)26)4-5-11(9)14/h1-6H,(H,24,25,26).
What are the key properties of 5-(3,4-dicyano-2,5,6-trifluorophenoxy)naphthalene-2-sulfonic acid?
5-(3,4-dicyano-2,5,6-trifluorophenoxy)naphthalene-2-sulfonic acid has a molecular weight of 404.33 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dicyano-2,5,6-trifluorophenoxy)naphthalene-2-sulfonic acid is sourced from PubChem (CID 169036345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).