4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid

C22H22F4O4S — CID 148947887

IUPAC4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESO=C(c1cccc(C2CCCCCCCC2)c1)c1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C22H22F4O4S/c23-17-16(18(24)20(26)22(19(17)25)31(28,29)30)21(27)15-11-7-10-14(12-15)13-8-5-3-1-2-4-6-9-13/h7,10-13H,1-6,8-9H2,(H,28,29,30)
InChIKeyPPHGVINOTDRJSF-UHFFFAOYSA-N
MW458.47 g/mol
LogP5.94
Rot. Bonds4

About 4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid

4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 148947887) has the molecular formula C22H22F4O4S and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID148947887
Molecular FormulaC22H22F4O4S
Molecular Weight458.47 g/mol
Exact Mass458.12
IUPAC Name4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESO=C(c1cccc(C2CCCCCCCC2)c1)c1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C22H22F4O4S/c23-17-16(18(24)20(26)22(19(17)25)31(28,29)30)21(27)15-11-7-10-14(12-15)13-8-5-3-1-2-4-6-9-13/h7,10-13H,1-6,8-9H2,(H,28,29,30)
InChIKeyPPHGVINOTDRJSF-UHFFFAOYSA-N
XLogP5.94
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid 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

(3-cyclobutylphenyl)-(2,6-difluoro-3-methylphenyl)methanone
CID 115814484
1,3-dicyclohexylbenzene;hydrogen peroxide
CID 88772360
methyl 3-cyclohexylbenzoate
CID 67160762
2-amino-1-(3-cyclohexylphenyl)ethanone
CID 83836181
3-amino-1-(3-cycloheptylphenyl)propan-1-one
CID 117365936
(4-aminophenyl)-(3-cyclobutylphenyl)methanone
CID 114607433
phenyl 3-cyclohexylbenzoate
CID 67161898
(3-cyclobutylphenyl)-thiophen-3-ylmethanone
CID 114601713
azetidin-3-yl-(3-cyclobutylphenyl)methanone
CID 114607630
3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
3-[(3R)-1-cyclopropylsulfonylpiperidin-3-yl]benzoic acid
CID 97191593
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid
CID 176604931

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 148947887) is 4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid is O=C(c1cccc(C2CCCCCCCC2)c1)c1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is PPHGVINOTDRJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4O4S/c23-17-16(18(24)20(26)22(19(17)25)31(28,29)30)21(27)15-11-7-10-14(12-15)13-8-5-3-1-2-4-6-9-13/h7,10-13H,1-6,8-9H2,(H,28,29,30).
What are the key properties of 4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 458.47 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclononylbenzoyl)-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 148947887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).