8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one

C22H18ClF3O5S — CID 165015800

IUPAC8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(C(F)(F)F)cc2OCCCS(=O)(=O)C2CC2)oc2c(Cl)cccc12
InChIInChI=1S/C22H18ClF3O5S/c23-17-4-1-3-15-18(27)12-20(31-21(15)17)16-8-5-13(22(24,25)26)11-19(16)30-9-2-10-32(28,29)14-6-7-14/h1,3-5,8,11-12,14H,2,6-7,9-10H2
InChIKeyKJXVEHRNVQOXOP-UHFFFAOYSA-N
MW486.90 g/mol
LogP5.48
Rot. Bonds7

About 8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one

8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one (PubChem CID 165015800) has the molecular formula C22H18ClF3O5S and a molecular weight of 486.90 g/mol. Its IUPAC name is 8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one
PubChem CID165015800
Molecular FormulaC22H18ClF3O5S
Molecular Weight486.90 g/mol
Exact Mass486.05
IUPAC Name8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(C(F)(F)F)cc2OCCCS(=O)(=O)C2CC2)oc2c(Cl)cccc12
InChIInChI=1S/C22H18ClF3O5S/c23-17-4-1-3-15-18(27)12-20(31-21(15)17)16-8-5-13(22(24,25)26)11-19(16)30-9-2-10-32(28,29)14-6-7-14/h1,3-5,8,11-12,14H,2,6-7,9-10H2
InChIKeyKJXVEHRNVQOXOP-UHFFFAOYSA-N
XLogP5.48
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.90
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one?
The IUPAC name of 8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one (CID 165015800) is 8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one.
What is the SMILES notation for 8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one?
The canonical SMILES for 8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one is O=c1cc(-c2ccc(C(F)(F)F)cc2OCCCS(=O)(=O)C2CC2)oc2c(Cl)cccc12.
What is the InChIKey of 8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one?
The InChIKey is KJXVEHRNVQOXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3O5S/c23-17-4-1-3-15-18(27)12-20(31-21(15)17)16-8-5-13(22(24,25)26)11-19(16)30-9-2-10-32(28,29)14-6-7-14/h1,3-5,8,11-12,14H,2,6-7,9-10H2.
What are the key properties of 8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one?
8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one has a molecular weight of 486.90 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one is sourced from PubChem (CID 165015800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).