3-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ylsulfonyl)propan-1-ol

C9H11F9O3S — CID 87558447

IUPAC3-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ylsulfonyl)propan-1-ol
SMILESCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)CCCO
InChIInChI=1S/C9H11F9O3S/c1-5(22(20,21)4-2-3-19)6(10,11)7(12,13)8(14,15)9(16,17)18/h5,19H,2-4H2,1H3
InChIKeyAPROFZNHMJRDCA-UHFFFAOYSA-N
MW370.23 g/mol
LogP2.64
Rot. Bonds7

About 3-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ylsulfonyl)propan-1-ol

3-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ylsulfonyl)propan-1-ol (PubChem CID 87558447) has the molecular formula C9H11F9O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ylsulfonyl)propan-1-ol.

Molecular Properties

Compound Name3-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ylsulfonyl)propan-1-ol
PubChem CID87558447
Molecular FormulaC9H11F9O3S
Molecular Weight370.23 g/mol
Exact Mass370.03
IUPAC Name3-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ylsulfonyl)propan-1-ol
SMILESCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)CCCO
InChIInChI=1S/C9H11F9O3S/c1-5(22(20,21)4-2-3-19)6(10,11)7(12,13)8(14,15)9(16,17)18/h5,19H,2-4H2,1H3
InChIKeyAPROFZNHMJRDCA-UHFFFAOYSA-N
XLogP2.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ylsulfonyl)propan-1-ol 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 3-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ylsulfonyl)propan-1-ol?
The IUPAC name of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ylsulfonyl)propan-1-ol (CID 87558447) is 3-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ylsulfonyl)propan-1-ol.
What is the SMILES notation for 3-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ylsulfonyl)propan-1-ol?
The canonical SMILES for 3-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ylsulfonyl)propan-1-ol is CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)CCCO.
What is the InChIKey of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ylsulfonyl)propan-1-ol?
The InChIKey is APROFZNHMJRDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F9O3S/c1-5(22(20,21)4-2-3-19)6(10,11)7(12,13)8(14,15)9(16,17)18/h5,19H,2-4H2,1H3.
What are the key properties of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ylsulfonyl)propan-1-ol?
3-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ylsulfonyl)propan-1-ol has a molecular weight of 370.23 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ylsulfonyl)propan-1-ol is sourced from PubChem (CID 87558447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).