7-(8-ethenylsulfanyloxyoctylsulfanyl)-4-methyl-3-(trifluoromethoxymethyl)chromen-2-one

C22H27F3O4S2 — CID 164597197

IUPAC7-(8-ethenylsulfanyloxyoctylsulfanyl)-4-methyl-3-(trifluoromethoxymethyl)chromen-2-one
SMILESC=CSOCCCCCCCCSc1ccc2c(C)c(COC(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C22H27F3O4S2/c1-3-31-28-12-8-6-4-5-7-9-13-30-17-10-11-18-16(2)19(15-27-22(23,24)25)21(26)29-20(18)14-17/h3,10-11,14H,1,4-9,12-13,15H2,2H3
InChIKeyUCRKJVLVEZJWID-UHFFFAOYSA-N
MW476.58 g/mol
LogP7.38
Rot. Bonds14

About 7-(8-ethenylsulfanyloxyoctylsulfanyl)-4-methyl-3-(trifluoromethoxymethyl)chromen-2-one

7-(8-ethenylsulfanyloxyoctylsulfanyl)-4-methyl-3-(trifluoromethoxymethyl)chromen-2-one (PubChem CID 164597197) has the molecular formula C22H27F3O4S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 7-(8-ethenylsulfanyloxyoctylsulfanyl)-4-methyl-3-(trifluoromethoxymethyl)chromen-2-one.

Molecular Properties

Compound Name7-(8-ethenylsulfanyloxyoctylsulfanyl)-4-methyl-3-(trifluoromethoxymethyl)chromen-2-one
PubChem CID164597197
Molecular FormulaC22H27F3O4S2
Molecular Weight476.58 g/mol
Exact Mass476.13
IUPAC Name7-(8-ethenylsulfanyloxyoctylsulfanyl)-4-methyl-3-(trifluoromethoxymethyl)chromen-2-one
SMILESC=CSOCCCCCCCCSc1ccc2c(C)c(COC(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C22H27F3O4S2/c1-3-31-28-12-8-6-4-5-7-9-13-30-17-10-11-18-16(2)19(15-27-22(23,24)25)21(26)29-20(18)14-17/h3,10-11,14H,1,4-9,12-13,15H2,2H3
InChIKeyUCRKJVLVEZJWID-UHFFFAOYSA-N
XLogP7.38
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-Benzylsulfanyl-3,4-dimethylchromen-2-one
CID 11843153
7-Benzylsulfonyl-3,4-dimethylchromen-2-one
CID 11843158
4-Methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one
CID 57379230
4-Methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one
CID 57379464
7-[(3-Methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one
CID 57379466
4-Methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one
CID 57379468
4-Methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one
CID 57379470
4-Methyl-7-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]chromen-2-one
CID 172438737
7-Triflylcoumarin
CID 87749659
Ethyl 6-phenylthiomethyl-2-oxo-2H-1-benzopyran-3-carboxylate
CID 402511
4-((5,5-difluoro-5-(phenylsulfonyl)pentyl)oxy)-2H-chromen-2-one
CID 163297654
Methyl 4,4,4-trifluoro-2-(4-methyl-2-oxochromen-7-yl)sulfanylbutanoate
CID 178252176

Frequently Asked Questions

What is the IUPAC name of 7-(8-ethenylsulfanyloxyoctylsulfanyl)-4-methyl-3-(trifluoromethoxymethyl)chromen-2-one?
The IUPAC name of 7-(8-ethenylsulfanyloxyoctylsulfanyl)-4-methyl-3-(trifluoromethoxymethyl)chromen-2-one (CID 164597197) is 7-(8-ethenylsulfanyloxyoctylsulfanyl)-4-methyl-3-(trifluoromethoxymethyl)chromen-2-one.
What is the SMILES notation for 7-(8-ethenylsulfanyloxyoctylsulfanyl)-4-methyl-3-(trifluoromethoxymethyl)chromen-2-one?
The canonical SMILES for 7-(8-ethenylsulfanyloxyoctylsulfanyl)-4-methyl-3-(trifluoromethoxymethyl)chromen-2-one is C=CSOCCCCCCCCSc1ccc2c(C)c(COC(F)(F)F)c(=O)oc2c1.
What is the InChIKey of 7-(8-ethenylsulfanyloxyoctylsulfanyl)-4-methyl-3-(trifluoromethoxymethyl)chromen-2-one?
The InChIKey is UCRKJVLVEZJWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3O4S2/c1-3-31-28-12-8-6-4-5-7-9-13-30-17-10-11-18-16(2)19(15-27-22(23,24)25)21(26)29-20(18)14-17/h3,10-11,14H,1,4-9,12-13,15H2,2H3.
What are the key properties of 7-(8-ethenylsulfanyloxyoctylsulfanyl)-4-methyl-3-(trifluoromethoxymethyl)chromen-2-one?
7-(8-ethenylsulfanyloxyoctylsulfanyl)-4-methyl-3-(trifluoromethoxymethyl)chromen-2-one has a molecular weight of 476.58 g/mol, XLogP of 7.38, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-ethenylsulfanyloxyoctylsulfanyl)-4-methyl-3-(trifluoromethoxymethyl)chromen-2-one is sourced from PubChem (CID 164597197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).