3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(benzenesulfonyl)-4,4-difluoro-2-methylbutanoate

C21H15F19O4S — CID 163297679

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(benzenesulfonyl)-4,4-difluoro-2-methylbutanoate
SMILESCC(CC(F)(F)S(=O)(=O)c1ccccc1)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H15F19O4S/c1-10(9-14(24,25)45(42,43)11-5-3-2-4-6-11)12(41)44-8-7-13(22,23)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)40/h2-6,10H,7-9H2,1H3
InChIKeyKTSATYWYLPDYHD-UHFFFAOYSA-N
MW724.38 g/mol
LogP8.02
Rot. Bonds14

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(benzenesulfonyl)-4,4-difluoro-2-methylbutanoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(benzenesulfonyl)-4,4-difluoro-2-methylbutanoate (PubChem CID 163297679) has the molecular formula C21H15F19O4S and a molecular weight of 724.38 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(benzenesulfonyl)-4,4-difluoro-2-methylbutanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(benzenesulfonyl)-4,4-difluoro-2-methylbutanoate
PubChem CID163297679
Molecular FormulaC21H15F19O4S
Molecular Weight724.38 g/mol
Exact Mass724.04
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(benzenesulfonyl)-4,4-difluoro-2-methylbutanoate
SMILESCC(CC(F)(F)S(=O)(=O)c1ccccc1)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H15F19O4S/c1-10(9-14(24,25)45(42,43)11-5-3-2-4-6-11)12(41)44-8-7-13(22,23)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)40/h2-6,10H,7-9H2,1H3
InChIKeyKTSATYWYLPDYHD-UHFFFAOYSA-N
XLogP8.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.38
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(benzenesulfonyl)-4,4-difluoro-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(benzenesulfonyl)-4,4-difluoro-2-methylbutanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(benzenesulfonyl)-4,4-difluoro-2-methylbutanoate (CID 163297679) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(benzenesulfonyl)-4,4-difluoro-2-methylbutanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(benzenesulfonyl)-4,4-difluoro-2-methylbutanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(benzenesulfonyl)-4,4-difluoro-2-methylbutanoate is CC(CC(F)(F)S(=O)(=O)c1ccccc1)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(benzenesulfonyl)-4,4-difluoro-2-methylbutanoate?
The InChIKey is KTSATYWYLPDYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F19O4S/c1-10(9-14(24,25)45(42,43)11-5-3-2-4-6-11)12(41)44-8-7-13(22,23)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)40/h2-6,10H,7-9H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(benzenesulfonyl)-4,4-difluoro-2-methylbutanoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(benzenesulfonyl)-4,4-difluoro-2-methylbutanoate has a molecular weight of 724.38 g/mol, XLogP of 8.02, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(benzenesulfonyl)-4,4-difluoro-2-methylbutanoate is sourced from PubChem (CID 163297679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).