(11,11,11-trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate

C18H25F3O4S — CID 135066525

IUPAC(11,11,11-trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C18H25F3O4S/c1-15-9-11-17(12-10-15)26(23,24)25-13-7-5-3-2-4-6-8-16(22)14-18(19,20)21/h9-12H,2-8,13-14H2,1H3
InChIKeyCATQRZKMKQNHRU-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.95
Rot. Bonds12

About (11,11,11-trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate

(11,11,11-trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate (PubChem CID 135066525) has the molecular formula C18H25F3O4S and a molecular weight of 394.46 g/mol. Its IUPAC name is (11,11,11-trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(11,11,11-trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate
PubChem CID135066525
Molecular FormulaC18H25F3O4S
Molecular Weight394.46 g/mol
Exact Mass394.14
IUPAC Name(11,11,11-trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C18H25F3O4S/c1-15-9-11-17(12-10-15)26(23,24)25-13-7-5-3-2-4-6-8-16(22)14-18(19,20)21/h9-12H,2-8,13-14H2,1H3
InChIKeyCATQRZKMKQNHRU-UHFFFAOYSA-N
XLogP4.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (11,11,11-trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate?
The IUPAC name of (11,11,11-trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate (CID 135066525) is (11,11,11-trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (11,11,11-trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate?
The canonical SMILES for (11,11,11-trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCCC(=O)CC(F)(F)F)cc1.
What is the InChIKey of (11,11,11-trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate?
The InChIKey is CATQRZKMKQNHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O4S/c1-15-9-11-17(12-10-15)26(23,24)25-13-7-5-3-2-4-6-8-16(22)14-18(19,20)21/h9-12H,2-8,13-14H2,1H3.
What are the key properties of (11,11,11-trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate?
(11,11,11-trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate has a molecular weight of 394.46 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11,11,11-trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 135066525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).