7,7,7-trifluoroheptyl 4-methylbenzenesulfonate

C14H19F3O3S — CID 102202370

IUPAC7,7,7-trifluoroheptyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C14H19F3O3S/c1-12-6-8-13(9-7-12)21(18,19)20-11-5-3-2-4-10-14(15,16)17/h6-9H,2-5,10-11H2,1H3
InChIKeyGKDNHHWJMFJPCH-UHFFFAOYSA-N
MW324.36 g/mol
LogP4.21
Rot. Bonds8

About 7,7,7-trifluoroheptyl 4-methylbenzenesulfonate

7,7,7-trifluoroheptyl 4-methylbenzenesulfonate (PubChem CID 102202370) has the molecular formula C14H19F3O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 7,7,7-trifluoroheptyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name7,7,7-trifluoroheptyl 4-methylbenzenesulfonate
PubChem CID102202370
Molecular FormulaC14H19F3O3S
Molecular Weight324.36 g/mol
Exact Mass324.10
IUPAC Name7,7,7-trifluoroheptyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C14H19F3O3S/c1-12-6-8-13(9-7-12)21(18,19)20-11-5-3-2-4-10-14(15,16)17/h6-9H,2-5,10-11H2,1H3
InChIKeyGKDNHHWJMFJPCH-UHFFFAOYSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

Methyl p-toluenesulfonate
CID 6645
Ethyl p-methylbenzenesulfonate
CID 6638
Butyl-p-toluenesulfonate
CID 13066
p-Toluenesulfonic acid, 2-propynyl ester
CID 22547
Propyl p-toluenesulfonate
CID 69035
Cyclohexyl p-toluenesulfonate
CID 13722
1H,1H,7H-Dodecafluoroheptyl toluene-4-sulphonate
CID 562853
2-Pentanol, 2-(4-methylbenzenesulfonate)
CID 99753
Isopropyl tosylate
CID 598985
Isobutyl p-toluenesulfonate
CID 310590
2-Propanol, 1,1,1,3,3,3-hexafluoro-, 2-(4-methylbenzenesulfonate)
CID 98916
1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171

Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoroheptyl 4-methylbenzenesulfonate?
The IUPAC name of 7,7,7-trifluoroheptyl 4-methylbenzenesulfonate (CID 102202370) is 7,7,7-trifluoroheptyl 4-methylbenzenesulfonate.
What is the SMILES notation for 7,7,7-trifluoroheptyl 4-methylbenzenesulfonate?
The canonical SMILES for 7,7,7-trifluoroheptyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCC(F)(F)F)cc1.
What is the InChIKey of 7,7,7-trifluoroheptyl 4-methylbenzenesulfonate?
The InChIKey is GKDNHHWJMFJPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O3S/c1-12-6-8-13(9-7-12)21(18,19)20-11-5-3-2-4-10-14(15,16)17/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 7,7,7-trifluoroheptyl 4-methylbenzenesulfonate?
7,7,7-trifluoroheptyl 4-methylbenzenesulfonate has a molecular weight of 324.36 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoroheptyl 4-methylbenzenesulfonate is sourced from PubChem (CID 102202370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).