sodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid

C24H19F12NaO13S3 — CID 159622100

IUPACsodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid
SMILESFC(F)C(F)(F)Oc1ccccc1.O=S(=O)(O)O.O=S(=O)(O)c1ccc(OC(F)(F)C(F)F)cc1.O=S(=O)([O-])c1ccc(OC(F)(F)C(F)F)cc1.[Na+]
InChIInChI=1S/2C8H6F4O4S.C8H6F4O.Na.H2O4S/c2*9-7(10)8(11,12)16-5-1-3-6(4-2-5)17(13,14)15;9-7(10)8(11,12)13-6-4-2-1-3-5-6;;1-5(2,3)4/h2*1-4,7H,(H,13,14,15);1-5,7H;;(H2,1,2,3,4)/q;;;+1;/p-1
InChIKeyIZMKXKNSVAIPFX-UHFFFAOYSA-M
MW862.57 g/mol
LogP3.27
Rot. Bonds11

About sodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid

sodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid (PubChem CID 159622100) has the molecular formula C24H19F12NaO13S3 and a molecular weight of 862.57 g/mol. Its IUPAC name is sodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid.

Molecular Properties

Compound Namesodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid
PubChem CID159622100
Molecular FormulaC24H19F12NaO13S3
Molecular Weight862.57 g/mol
Exact Mass861.97
IUPAC Namesodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid
SMILESFC(F)C(F)(F)Oc1ccccc1.O=S(=O)(O)O.O=S(=O)(O)c1ccc(OC(F)(F)C(F)F)cc1.O=S(=O)([O-])c1ccc(OC(F)(F)C(F)F)cc1.[Na+]
InChIInChI=1S/2C8H6F4O4S.C8H6F4O.Na.H2O4S/c2*9-7(10)8(11,12)16-5-1-3-6(4-2-5)17(13,14)15;9-7(10)8(11,12)13-6-4-2-1-3-5-6;;1-5(2,3)4/h2*1-4,7H,(H,13,14,15);1-5,7H;;(H2,1,2,3,4)/q;;;+1;/p-1
InChIKeyIZMKXKNSVAIPFX-UHFFFAOYSA-M
XLogP3.27
TPSA213.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500862.57
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic 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

calcium;azane;benzenesulfonate;benzenesulfonic acid
CID 173423986
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199
disodium;benzenesulfonic acid;sulfate
CID 159561788
7-hydroxy-3,4-dimethylchromen-2-one;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid
CID 88725569
2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate
CID 87186528
4-(1,1-dihydroxyethoxy)benzenesulfonic acid
CID 19090283
sodium;benzenesulfonate;hydrate
CID 23670746
disodium;mercury(1+);4-oxidobenzenesulfonate;4-sulfophenolate
CID 57350658
4-(difluoromethoxy)benzenesulfonate
CID 150290603
benzenesulfonic acid
CID 87196622
benzenesulfonate;cadmium(2+)
CID 22604243
potassium benzenesulfonic acid
CID 19930600

Frequently Asked Questions

What is the IUPAC name of sodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid?
The IUPAC name of sodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid (CID 159622100) is sodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid.
What is the SMILES notation for sodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid?
The canonical SMILES for sodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid is FC(F)C(F)(F)Oc1ccccc1.O=S(=O)(O)O.O=S(=O)(O)c1ccc(OC(F)(F)C(F)F)cc1.O=S(=O)([O-])c1ccc(OC(F)(F)C(F)F)cc1.[Na+].
What is the InChIKey of sodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid?
The InChIKey is IZMKXKNSVAIPFX-UHFFFAOYSA-M. The full InChI is InChI=1S/2C8H6F4O4S.C8H6F4O.Na.H2O4S/c2*9-7(10)8(11,12)16-5-1-3-6(4-2-5)17(13,14)15;9-7(10)8(11,12)13-6-4-2-1-3-5-6;;1-5(2,3)4/h2*1-4,7H,(H,13,14,15);1-5,7H;;(H2,1,2,3,4)/q;;;+1;/p-1.
What are the key properties of sodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid?
sodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid has a molecular weight of 862.57 g/mol, XLogP of 3.27, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid is sourced from PubChem (CID 159622100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).