7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate

C20H19F15O3S — CID 150363489

IUPAC7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H19F15O3S/c1-12-6-8-13(9-7-12)39(36,37)38-11-5-3-2-4-10-14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h6-9H,2-5,10-11H2,1H3
InChIKeyGWEZWZHBKYGYLC-UHFFFAOYSA-N
MW624.41 g/mol
LogP8.02
Rot. Bonds14

About 7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate

7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate (PubChem CID 150363489) has the molecular formula C20H19F15O3S and a molecular weight of 624.41 g/mol. Its IUPAC name is 7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate
PubChem CID150363489
Molecular FormulaC20H19F15O3S
Molecular Weight624.41 g/mol
Exact Mass624.08
IUPAC Name7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H19F15O3S/c1-12-6-8-13(9-7-12)39(36,37)38-11-5-3-2-4-10-14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h6-9H,2-5,10-11H2,1H3
InChIKeyGWEZWZHBKYGYLC-UHFFFAOYSA-N
XLogP8.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.41
LogP ≤ 58.02
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'}

Analyze 7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate
CID 139711244
[5,5-difluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentyl] 4-methylbenzenesulfonate
CID 18995379
(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
CID 20578043
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
(11,11,11-trifluoro-8-oxoundecyl) 4-methylbenzenesulfonate
CID 90276509
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
CID 59014857
CID 59014857
ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate
CID 66553913
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675

Frequently Asked Questions

What is the IUPAC name of 7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate?
The IUPAC name of 7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate (CID 150363489) is 7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate.
What is the SMILES notation for 7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate?
The canonical SMILES for 7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 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)C(F)(F)F)cc1.
What is the InChIKey of 7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate?
The InChIKey is GWEZWZHBKYGYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F15O3S/c1-12-6-8-13(9-7-12)39(36,37)38-11-5-3-2-4-10-14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate?
7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate has a molecular weight of 624.41 g/mol, XLogP of 8.02, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate is sourced from PubChem (CID 150363489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).