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

C10H13F9O3S — CID 18995475

IUPAChexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F9O3S/c1-2-3-4-5-6-22-23(20,21)10(18,19)8(13,14)7(11,12)9(15,16)17/h2-6H2,1H3
InChIKeyQPPYVTZAOALWHP-UHFFFAOYSA-N
MW384.26 g/mol
LogP4.34
Rot. Bonds9

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

hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18995475) has the molecular formula C10H13F9O3S and a molecular weight of 384.26 g/mol. Its IUPAC name is hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namehexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18995475
Molecular FormulaC10H13F9O3S
Molecular Weight384.26 g/mol
Exact Mass384.04
IUPAC Namehexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F9O3S/c1-2-3-4-5-6-22-23(20,21)10(18,19)8(13,14)7(11,12)9(15,16)17/h2-6H2,1H3
InChIKeyQPPYVTZAOALWHP-UHFFFAOYSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexyl 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

3,3,4,4,5,5,6,6,6-Nonafluorohexyl trifluoromethanesulfonate
CID 22465757
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl methanesulfonate
CID 98463140
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl nonafluorobutane-1-sulfonate
CID 98463141
Methanesulfonic acid, trifluoro-, hexyl ester
CID 10889835
6-(Trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate
CID 15815068
Butyl perfluorooctane sulfonate
CID 171906007
5,5-Difluorohexyl methanesulfonate
CID 177852196
Heptyl trifluoromethanesulfonate
CID 11299630
1-Methanesulfonyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptane
CID 12016773
1-Methanesulfonyloxy-5,5,6,6,6-pentafluorohexane
CID 12017060
1-Methanesulfonyloxy-6,6,7,7,7-pentafluoroheptane
CID 12017064
Cyclohexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 17809734

Frequently Asked Questions

What is the IUPAC name of hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18995475) is hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is QPPYVTZAOALWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F9O3S/c1-2-3-4-5-6-22-23(20,21)10(18,19)8(13,14)7(11,12)9(15,16)17/h2-6H2,1H3.
What are the key properties of hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 384.26 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18995475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).