methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C5H3F9O3S — CID 2782761

IUPACmethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F9O3S/c1-17-18(15,16)5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3
InChIKeyDJQMSULGPPSGHC-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.39
Rot. Bonds4

About methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 2782761) has the molecular formula C5H3F9O3S and a molecular weight of 314.13 g/mol. Its IUPAC name is methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namemethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID2782761
Molecular FormulaC5H3F9O3S
Molecular Weight314.13 g/mol
Exact Mass313.97
IUPAC Namemethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F9O3S/c1-17-18(15,16)5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3
InChIKeyDJQMSULGPPSGHC-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.39
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 methyl 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

Trifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 12871823
Ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 15666285
Trifluoromethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 21732728
Methyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 21846834
Methyl Pentafluoroethanesulfonate
CID 22020310
1,1,2,2,3,3-Hexafluorobutane-1-sulfonate
CID 58037103
Methyl 1,1,2,2-tetrafluoropropane-1-sulfonate
CID 58070599
Methyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate
CID 58070648
Methyl 1,1,3,3-tetrafluoropropane-1-sulfonate
CID 58435980
Difluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 76900096
Dimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 87156656
Methyl 1,1,2,2-tetrafluoropentane-1-sulfonate
CID 87278988

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 2782761) is methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is DJQMSULGPPSGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F9O3S/c1-17-18(15,16)5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3.
What are the key properties of methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 314.13 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 2782761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).