1-[4-fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one

C17H22F4O4S — CID 58145579

IUPAC1-[4-fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C17H22F4O4S/c1-12(2)26(23,24)9-5-3-4-6-14(22)10-13-7-8-15(18)16(11-13)25-17(19,20)21/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyNHGCPQMMPWLCJM-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.22
Rot. Bonds10

About 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one

1-[4-fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58145579) has the molecular formula C17H22F4O4S and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58145579
Molecular FormulaC17H22F4O4S
Molecular Weight398.42 g/mol
Exact Mass398.12
IUPAC Name1-[4-fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C17H22F4O4S/c1-12(2)26(23,24)9-5-3-4-6-14(22)10-13-7-8-15(18)16(11-13)25-17(19,20)21/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyNHGCPQMMPWLCJM-UHFFFAOYSA-N
XLogP4.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one (CID 58145579) is 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one is CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(F)c(OC(F)(F)F)c1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is NHGCPQMMPWLCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4O4S/c1-12(2)26(23,24)9-5-3-4-6-14(22)10-13-7-8-15(18)16(11-13)25-17(19,20)21/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
1-[4-fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 398.42 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58145579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).