4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one

C22H24F4O3S — CID 87814974

IUPAC4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1ccc(OCCCCSc2c(F)c(F)cc(F)c2F)c(C)c1O
InChIInChI=1S/C22H24F4O3S/c1-12(14(3)27)10-15-6-7-18(13(2)21(15)28)29-8-4-5-9-30-22-19(25)16(23)11-17(24)20(22)26/h6-7,11-12,28H,4-5,8-10H2,1-3H3
InChIKeyFTTSDAYPPJAHJM-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.98
Rot. Bonds10

About 4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one

4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one (PubChem CID 87814974) has the molecular formula C22H24F4O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one
PubChem CID87814974
Molecular FormulaC22H24F4O3S
Molecular Weight444.49 g/mol
Exact Mass444.14
IUPAC Name4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1ccc(OCCCCSc2c(F)c(F)cc(F)c2F)c(C)c1O
InChIInChI=1S/C22H24F4O3S/c1-12(14(3)27)10-15-6-7-18(13(2)21(15)28)29-8-4-5-9-30-22-19(25)16(23)11-17(24)20(22)26/h6-7,11-12,28H,4-5,8-10H2,1-3H3
InChIKeyFTTSDAYPPJAHJM-UHFFFAOYSA-N
XLogP5.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one?
The IUPAC name of 4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one (CID 87814974) is 4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one?
The canonical SMILES for 4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one is CC(=O)C(C)Cc1ccc(OCCCCSc2c(F)c(F)cc(F)c2F)c(C)c1O.
What is the InChIKey of 4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one?
The InChIKey is FTTSDAYPPJAHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4O3S/c1-12(14(3)27)10-15-6-7-18(13(2)21(15)28)29-8-4-5-9-30-22-19(25)16(23)11-17(24)20(22)26/h6-7,11-12,28H,4-5,8-10H2,1-3H3.
What are the key properties of 4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one?
4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one has a molecular weight of 444.49 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 87814974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).