7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-methylbenzenesulfonate

C19H19F13O3S — CID 23497057

IUPAC7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H19F13O3S/c1-12-6-8-13(9-7-12)36(33,34)35-11-5-3-2-4-10-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h6-9H,2-5,10-11H2,1H3
InChIKeyQQZCKFYPLAMXLR-UHFFFAOYSA-N
MW574.40 g/mol
LogP7.39
Rot. Bonds13

About 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-methylbenzenesulfonate

7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-methylbenzenesulfonate (PubChem CID 23497057) has the molecular formula C19H19F13O3S and a molecular weight of 574.40 g/mol. Its IUPAC name is 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-methylbenzenesulfonate
PubChem CID23497057
Molecular FormulaC19H19F13O3S
Molecular Weight574.40 g/mol
Exact Mass574.08
IUPAC Name7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H19F13O3S/c1-12-6-8-13(9-7-12)36(33,34)35-11-5-3-2-4-10-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h6-9H,2-5,10-11H2,1H3
InChIKeyQQZCKFYPLAMXLR-UHFFFAOYSA-N
XLogP7.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.40
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-methylbenzenesulfonate?
The IUPAC name of 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-methylbenzenesulfonate (CID 23497057) is 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-methylbenzenesulfonate.
What is the SMILES notation for 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-methylbenzenesulfonate?
The canonical SMILES for 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-methylbenzenesulfonate?
The InChIKey is QQZCKFYPLAMXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F13O3S/c1-12-6-8-13(9-7-12)36(33,34)35-11-5-3-2-4-10-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-methylbenzenesulfonate?
7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-methylbenzenesulfonate has a molecular weight of 574.40 g/mol, XLogP of 7.39, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23497057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).