2-[2-(benzenesulfonyl)ethyl]-1-(4-tert-butylphenyl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-one

C25H25F9O3S — CID 154706891

IUPAC2-[2-(benzenesulfonyl)ethyl]-1-(4-tert-butylphenyl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-one
SMILESCC(C)(C)c1ccc(C(=O)C(CCS(=O)(=O)c2ccccc2)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C25H25F9O3S/c1-21(2,3)18-11-9-16(10-12-18)20(35)17(13-14-38(36,37)19-7-5-4-6-8-19)15-22(26,27)23(28,29)24(30,31)25(32,33)34/h4-12,17H,13-15H2,1-3H3
InChIKeyNTTDNSBLJQFUJX-UHFFFAOYSA-N
MW576.52 g/mol
LogP7.51
Rot. Bonds10

About 2-[2-(benzenesulfonyl)ethyl]-1-(4-tert-butylphenyl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-one

2-[2-(benzenesulfonyl)ethyl]-1-(4-tert-butylphenyl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-one (PubChem CID 154706891) has the molecular formula C25H25F9O3S and a molecular weight of 576.52 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethyl]-1-(4-tert-butylphenyl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-one.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethyl]-1-(4-tert-butylphenyl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-one
PubChem CID154706891
Molecular FormulaC25H25F9O3S
Molecular Weight576.52 g/mol
Exact Mass576.14
IUPAC Name2-[2-(benzenesulfonyl)ethyl]-1-(4-tert-butylphenyl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-one
SMILESCC(C)(C)c1ccc(C(=O)C(CCS(=O)(=O)c2ccccc2)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C25H25F9O3S/c1-21(2,3)18-11-9-16(10-12-18)20(35)17(13-14-38(36,37)19-7-5-4-6-8-19)15-22(26,27)23(28,29)24(30,31)25(32,33)34/h4-12,17H,13-15H2,1-3H3
InChIKeyNTTDNSBLJQFUJX-UHFFFAOYSA-N
XLogP7.51
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-(4-tert-butylphenyl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-one?
The IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-(4-tert-butylphenyl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-one (CID 154706891) is 2-[2-(benzenesulfonyl)ethyl]-1-(4-tert-butylphenyl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-one.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethyl]-1-(4-tert-butylphenyl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-one?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethyl]-1-(4-tert-butylphenyl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-one is CC(C)(C)c1ccc(C(=O)C(CCS(=O)(=O)c2ccccc2)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethyl]-1-(4-tert-butylphenyl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-one?
The InChIKey is NTTDNSBLJQFUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F9O3S/c1-21(2,3)18-11-9-16(10-12-18)20(35)17(13-14-38(36,37)19-7-5-4-6-8-19)15-22(26,27)23(28,29)24(30,31)25(32,33)34/h4-12,17H,13-15H2,1-3H3.
What are the key properties of 2-[2-(benzenesulfonyl)ethyl]-1-(4-tert-butylphenyl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-one?
2-[2-(benzenesulfonyl)ethyl]-1-(4-tert-butylphenyl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-one has a molecular weight of 576.52 g/mol, XLogP of 7.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethyl]-1-(4-tert-butylphenyl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-one is sourced from PubChem (CID 154706891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).