3-(4-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-1-hydroxyazepan-2-one

C12H16FNO4S — CID 70302238

IUPAC3-(4-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-1-hydroxyazepan-2-one
SMILESO=C1C(S(=O)(=O)C2C=CC(F)=CC2)CCCCN1O
InChIInChI=1S/C12H16FNO4S/c13-9-4-6-10(7-5-9)19(17,18)11-3-1-2-8-14(16)12(11)15/h4-6,10-11,16H,1-3,7-8H2
InChIKeyMIYVEZOPHMNJSN-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.35
Rot. Bonds2

About 3-(4-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-1-hydroxyazepan-2-one

3-(4-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-1-hydroxyazepan-2-one (PubChem CID 70302238) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-(4-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-1-hydroxyazepan-2-one.

Molecular Properties

Compound Name3-(4-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-1-hydroxyazepan-2-one
PubChem CID70302238
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name3-(4-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-1-hydroxyazepan-2-one
SMILESO=C1C(S(=O)(=O)C2C=CC(F)=CC2)CCCCN1O
InChIInChI=1S/C12H16FNO4S/c13-9-4-6-10(7-5-9)19(17,18)11-3-1-2-8-14(16)12(11)15/h4-6,10-11,16H,1-3,7-8H2
InChIKeyMIYVEZOPHMNJSN-UHFFFAOYSA-N
XLogP1.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-1-hydroxyazepan-2-one?
The IUPAC name of 3-(4-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-1-hydroxyazepan-2-one (CID 70302238) is 3-(4-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-1-hydroxyazepan-2-one.
What is the SMILES notation for 3-(4-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-1-hydroxyazepan-2-one?
The canonical SMILES for 3-(4-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-1-hydroxyazepan-2-one is O=C1C(S(=O)(=O)C2C=CC(F)=CC2)CCCCN1O.
What is the InChIKey of 3-(4-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-1-hydroxyazepan-2-one?
The InChIKey is MIYVEZOPHMNJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c13-9-4-6-10(7-5-9)19(17,18)11-3-1-2-8-14(16)12(11)15/h4-6,10-11,16H,1-3,7-8H2.
What are the key properties of 3-(4-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-1-hydroxyazepan-2-one?
3-(4-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-1-hydroxyazepan-2-one has a molecular weight of 289.33 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-1-hydroxyazepan-2-one is sourced from PubChem (CID 70302238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).