3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)propyl prop-2-enoate

C10H9F9O4S — CID 71413787

IUPAC3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F9O4S/c1-2-6(20)23-4-3-5-24(21,22)10(18,19)8(13,14)7(11,12)9(15,16)17/h2H,1,3-5H2
InChIKeyHMYTUCRVQAXJFI-UHFFFAOYSA-N
MW396.23 g/mol
LogP2.95
Rot. Bonds8

About 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)propyl prop-2-enoate

3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)propyl prop-2-enoate (PubChem CID 71413787) has the molecular formula C10H9F9O4S and a molecular weight of 396.23 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)propyl prop-2-enoate.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)propyl prop-2-enoate
PubChem CID71413787
Molecular FormulaC10H9F9O4S
Molecular Weight396.23 g/mol
Exact Mass396.01
IUPAC Name3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F9O4S/c1-2-6(20)23-4-3-5-24(21,22)10(18,19)8(13,14)7(11,12)9(15,16)17/h2H,1,3-5H2
InChIKeyHMYTUCRVQAXJFI-UHFFFAOYSA-N
XLogP2.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)propyl prop-2-enoate 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-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)propyl prop-2-enoate?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)propyl prop-2-enoate (CID 71413787) is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)propyl prop-2-enoate.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)propyl prop-2-enoate?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)propyl prop-2-enoate is C=CC(=O)OCCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)propyl prop-2-enoate?
The InChIKey is HMYTUCRVQAXJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F9O4S/c1-2-6(20)23-4-3-5-24(21,22)10(18,19)8(13,14)7(11,12)9(15,16)17/h2H,1,3-5H2.
What are the key properties of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)propyl prop-2-enoate?
3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)propyl prop-2-enoate has a molecular weight of 396.23 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)propyl prop-2-enoate is sourced from PubChem (CID 71413787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).