acetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C6H5F9O5S — CID 158113111

IUPACacetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCC(=O)O.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S.C2H4O2/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2(3)4/h(H,14,15,16);1H3,(H,3,4)
InChIKeyFQRFYUIDHNLEKF-UHFFFAOYSA-N
MW360.15 g/mol
LogP2.39
Rot. Bonds3

About acetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

acetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 158113111) has the molecular formula C6H5F9O5S and a molecular weight of 360.15 g/mol. Its IUPAC name is acetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Nameacetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID158113111
Molecular FormulaC6H5F9O5S
Molecular Weight360.15 g/mol
Exact Mass359.97
IUPAC Nameacetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCC(=O)O.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S.C2H4O2/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2(3)4/h(H,14,15,16);1H3,(H,3,4)
InChIKeyFQRFYUIDHNLEKF-UHFFFAOYSA-N
XLogP2.39
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.15
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid 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 acetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of acetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 158113111) is acetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for acetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for acetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is CC(=O)O.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of acetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is FQRFYUIDHNLEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O3S.C2H4O2/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2(3)4/h(H,14,15,16);1H3,(H,3,4).
What are the key properties of acetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
acetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 360.15 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 158113111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).