[4-(1,1,2,2,3,5,5,6,6,6-decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate

C19H14F10O3S2 — CID 56637489

IUPAC[4-(1,1,2,2,3,5,5,6,6,6-decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(SC(F)(F)C(F)(F)C(F)CC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H14F10O3S2/c1-11-2-8-14(9-3-11)34(30,31)32-12-4-6-13(7-5-12)33-19(28,29)17(23,24)15(20)10-16(21,22)18(25,26)27/h2-9,15H,10H2,1H3
InChIKeyGIEMMBJBQPDDJX-UHFFFAOYSA-N
MW544.43 g/mol
LogP7.01
Rot. Bonds9

About [4-(1,1,2,2,3,5,5,6,6,6-decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate

[4-(1,1,2,2,3,5,5,6,6,6-decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 56637489) has the molecular formula C19H14F10O3S2 and a molecular weight of 544.43 g/mol. Its IUPAC name is [4-(1,1,2,2,3,5,5,6,6,6-decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(1,1,2,2,3,5,5,6,6,6-decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate
PubChem CID56637489
Molecular FormulaC19H14F10O3S2
Molecular Weight544.43 g/mol
Exact Mass544.02
IUPAC Name[4-(1,1,2,2,3,5,5,6,6,6-decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(SC(F)(F)C(F)(F)C(F)CC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H14F10O3S2/c1-11-2-8-14(9-3-11)34(30,31)32-12-4-6-13(7-5-12)33-19(28,29)17(23,24)15(20)10-16(21,22)18(25,26)27/h2-9,15H,10H2,1H3
InChIKeyGIEMMBJBQPDDJX-UHFFFAOYSA-N
XLogP7.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.43
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_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 [4-(1,1,2,2,3,5,5,6,6,6-decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(1,1,2,2,3,5,5,6,6,6-decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate (CID 56637489) is [4-(1,1,2,2,3,5,5,6,6,6-decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(1,1,2,2,3,5,5,6,6,6-decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(1,1,2,2,3,5,5,6,6,6-decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(SC(F)(F)C(F)(F)C(F)CC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(1,1,2,2,3,5,5,6,6,6-decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is GIEMMBJBQPDDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F10O3S2/c1-11-2-8-14(9-3-11)34(30,31)32-12-4-6-13(7-5-12)33-19(28,29)17(23,24)15(20)10-16(21,22)18(25,26)27/h2-9,15H,10H2,1H3.
What are the key properties of [4-(1,1,2,2,3,5,5,6,6,6-decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate?
[4-(1,1,2,2,3,5,5,6,6,6-decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 544.43 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,2,2,3,5,5,6,6,6-decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 56637489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).