bis(2,2,3,3-tetrafluoropropyl) 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzene-1,3-disulfonate

C22H23F8N3O7S2 — CID 3432643

IUPACbis(2,2,3,3-tetrafluoropropyl) 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzene-1,3-disulfonate
SMILESCCN(CCO)c1ccc(/N=N/c2ccc(S(=O)(=O)OCC(F)(F)C(F)F)cc2S(=O)(=O)OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C22H23F8N3O7S2/c1-2-33(9-10-34)15-5-3-14(4-6-15)31-32-17-8-7-16(41(35,36)39-12-21(27,28)19(23)24)11-18(17)42(37,38)40-13-22(29,30)20(25)26/h3-8,11,19-20,34H,2,9-10,12-13H2,1H3/b32-31+
InChIKeyOLHLSFKOMGPQDN-QNEJGDQOSA-N
MW657.56 g/mol
LogP5.13
Rot. Bonds16

About bis(2,2,3,3-tetrafluoropropyl) 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzene-1,3-disulfonate

bis(2,2,3,3-tetrafluoropropyl) 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzene-1,3-disulfonate (PubChem CID 3432643) has the molecular formula C22H23F8N3O7S2 and a molecular weight of 657.56 g/mol. Its IUPAC name is bis(2,2,3,3-tetrafluoropropyl) 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzene-1,3-disulfonate.

Molecular Properties

Compound Namebis(2,2,3,3-tetrafluoropropyl) 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzene-1,3-disulfonate
PubChem CID3432643
Molecular FormulaC22H23F8N3O7S2
Molecular Weight657.56 g/mol
Exact Mass657.08
IUPAC Namebis(2,2,3,3-tetrafluoropropyl) 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzene-1,3-disulfonate
SMILESCCN(CCO)c1ccc(/N=N/c2ccc(S(=O)(=O)OCC(F)(F)C(F)F)cc2S(=O)(=O)OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C22H23F8N3O7S2/c1-2-33(9-10-34)15-5-3-14(4-6-15)31-32-17-8-7-16(41(35,36)39-12-21(27,28)19(23)24)11-18(17)42(37,38)40-13-22(29,30)20(25)26/h3-8,11,19-20,34H,2,9-10,12-13H2,1H3/b32-31+
InChIKeyOLHLSFKOMGPQDN-QNEJGDQOSA-N
XLogP5.13
TPSA134.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze bis(2,2,3,3-tetrafluoropropyl) 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzene-1,3-disulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3-tetrafluoropropyl) 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzene-1,3-disulfonate?
The IUPAC name of bis(2,2,3,3-tetrafluoropropyl) 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzene-1,3-disulfonate (CID 3432643) is bis(2,2,3,3-tetrafluoropropyl) 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzene-1,3-disulfonate.
What is the SMILES notation for bis(2,2,3,3-tetrafluoropropyl) 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzene-1,3-disulfonate?
The canonical SMILES for bis(2,2,3,3-tetrafluoropropyl) 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzene-1,3-disulfonate is CCN(CCO)c1ccc(/N=N/c2ccc(S(=O)(=O)OCC(F)(F)C(F)F)cc2S(=O)(=O)OCC(F)(F)C(F)F)cc1.
What is the InChIKey of bis(2,2,3,3-tetrafluoropropyl) 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzene-1,3-disulfonate?
The InChIKey is OLHLSFKOMGPQDN-QNEJGDQOSA-N. The full InChI is InChI=1S/C22H23F8N3O7S2/c1-2-33(9-10-34)15-5-3-14(4-6-15)31-32-17-8-7-16(41(35,36)39-12-21(27,28)19(23)24)11-18(17)42(37,38)40-13-22(29,30)20(25)26/h3-8,11,19-20,34H,2,9-10,12-13H2,1H3/b32-31+.
What are the key properties of bis(2,2,3,3-tetrafluoropropyl) 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzene-1,3-disulfonate?
bis(2,2,3,3-tetrafluoropropyl) 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzene-1,3-disulfonate has a molecular weight of 657.56 g/mol, XLogP of 5.13, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3-tetrafluoropropyl) 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzene-1,3-disulfonate is sourced from PubChem (CID 3432643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).