3-[4-[4-(3-methylsulfonyloxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propyl methanesulfonate

C22H24F6O6S3 — CID 87538580

IUPAC3-[4-[4-(3-methylsulfonyloxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1ccc(Sc2ccc(CCCOS(C)(=O)=O)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C22H24F6O6S3/c1-36(29,30)33-11-3-5-15-7-9-19(17(13-15)21(23,24)25)35-20-10-8-16(14-18(20)22(26,27)28)6-4-12-34-37(2,31)32/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyFTSPCGDKYQOFKY-UHFFFAOYSA-N
MW594.62 g/mol
LogP5.69
Rot. Bonds12

About 3-[4-[4-(3-methylsulfonyloxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propyl methanesulfonate

3-[4-[4-(3-methylsulfonyloxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propyl methanesulfonate (PubChem CID 87538580) has the molecular formula C22H24F6O6S3 and a molecular weight of 594.62 g/mol. Its IUPAC name is 3-[4-[4-(3-methylsulfonyloxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[4-[4-(3-methylsulfonyloxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propyl methanesulfonate
PubChem CID87538580
Molecular FormulaC22H24F6O6S3
Molecular Weight594.62 g/mol
Exact Mass594.06
IUPAC Name3-[4-[4-(3-methylsulfonyloxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1ccc(Sc2ccc(CCCOS(C)(=O)=O)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C22H24F6O6S3/c1-36(29,30)33-11-3-5-15-7-9-19(17(13-15)21(23,24)25)35-20-10-8-16(14-18(20)22(26,27)28)6-4-12-34-37(2,31)32/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyFTSPCGDKYQOFKY-UHFFFAOYSA-N
XLogP5.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.62
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-methylsulfonyloxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propyl methanesulfonate?
The IUPAC name of 3-[4-[4-(3-methylsulfonyloxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propyl methanesulfonate (CID 87538580) is 3-[4-[4-(3-methylsulfonyloxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propyl methanesulfonate.
What is the SMILES notation for 3-[4-[4-(3-methylsulfonyloxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propyl methanesulfonate?
The canonical SMILES for 3-[4-[4-(3-methylsulfonyloxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propyl methanesulfonate is CS(=O)(=O)OCCCc1ccc(Sc2ccc(CCCOS(C)(=O)=O)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[4-(3-methylsulfonyloxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propyl methanesulfonate?
The InChIKey is FTSPCGDKYQOFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6O6S3/c1-36(29,30)33-11-3-5-15-7-9-19(17(13-15)21(23,24)25)35-20-10-8-16(14-18(20)22(26,27)28)6-4-12-34-37(2,31)32/h7-10,13-14H,3-6,11-12H2,1-2H3.
What are the key properties of 3-[4-[4-(3-methylsulfonyloxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propyl methanesulfonate?
3-[4-[4-(3-methylsulfonyloxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propyl methanesulfonate has a molecular weight of 594.62 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-methylsulfonyloxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propyl methanesulfonate is sourced from PubChem (CID 87538580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).