1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one

C18H25F3O4S — CID 58145225

IUPAC1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
SMILESCOc1cc(CC(=O)CCCCCS(=O)(=O)C(C)C)ccc1C(F)(F)F
InChIInChI=1S/C18H25F3O4S/c1-13(2)26(23,24)10-6-4-5-7-15(22)11-14-8-9-16(18(19,20)21)17(12-14)25-3/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeyOUAZHYPWMQPHGN-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.21
Rot. Bonds10

About 1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one

1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58145225) has the molecular formula C18H25F3O4S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58145225
Molecular FormulaC18H25F3O4S
Molecular Weight394.46 g/mol
Exact Mass394.14
IUPAC Name1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
SMILESCOc1cc(CC(=O)CCCCCS(=O)(=O)C(C)C)ccc1C(F)(F)F
InChIInChI=1S/C18H25F3O4S/c1-13(2)26(23,24)10-6-4-5-7-15(22)11-14-8-9-16(18(19,20)21)17(12-14)25-3/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeyOUAZHYPWMQPHGN-UHFFFAOYSA-N
XLogP4.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.21
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-[3-methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one (CID 58145225) is 1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one is COc1cc(CC(=O)CCCCCS(=O)(=O)C(C)C)ccc1C(F)(F)F.
What is the InChIKey of 1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is OUAZHYPWMQPHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O4S/c1-13(2)26(23,24)10-6-4-5-7-15(22)11-14-8-9-16(18(19,20)21)17(12-14)25-3/h8-9,12-13H,4-7,10-11H2,1-3H3.
What are the key properties of 1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 394.46 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58145225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).