(4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C11H7F9O3S — CID 13168749

IUPAC(4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F9O3S/c1-6-2-4-7(5-3-6)23-24(21,22)11(19,20)9(14,15)8(12,13)10(16,17)18/h2-5H,1H3
InChIKeyLVSCDTZNQBYJIP-UHFFFAOYSA-N
MW390.22 g/mol
LogP4.13
Rot. Bonds5

About (4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 13168749) has the molecular formula C11H7F9O3S and a molecular weight of 390.22 g/mol. Its IUPAC name is (4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID13168749
Molecular FormulaC11H7F9O3S
Molecular Weight390.22 g/mol
Exact Mass390.00
IUPAC Name(4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F9O3S/c1-6-2-4-7(5-3-6)23-24(21,22)11(19,20)9(14,15)8(12,13)10(16,17)18/h2-5H,1H3
InChIKeyLVSCDTZNQBYJIP-UHFFFAOYSA-N
XLogP4.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate 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

(4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10740082
1,1,2,2,3,3-hexafluoro-3-(4-methylphenoxy)sulfonylpropane-1-sulfonic acid
CID 58364139
(4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 11385514
ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
CID 10789614
[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium
CID 87293619
(4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 118514326
diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22593408
[1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139931299
(3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 162537534
(3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10815295
(4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 100964574
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid
CID 71392583

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 13168749) is (4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is LVSCDTZNQBYJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F9O3S/c1-6-2-4-7(5-3-6)23-24(21,22)11(19,20)9(14,15)8(12,13)10(16,17)18/h2-5H,1H3.
What are the key properties of (4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 390.22 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 13168749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).