4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate

C18H25F4O4S- — CID 23088405

IUPAC4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C18H26F4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20/h2-12H2,1H3,(H,23,24,25)/p-1
InChIKeyRVVWEEHMUKQEBQ-UHFFFAOYSA-M
MW413.45 g/mol
LogP5.45
Rot. Bonds13

About 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate

4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 23088405) has the molecular formula C18H25F4O4S- and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID23088405
Molecular FormulaC18H25F4O4S-
Molecular Weight413.45 g/mol
Exact Mass413.14
IUPAC Name4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C18H26F4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20/h2-12H2,1H3,(H,23,24,25)/p-1
InChIKeyRVVWEEHMUKQEBQ-UHFFFAOYSA-M
XLogP5.45
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 23088405) is 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate is CCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is RVVWEEHMUKQEBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26F4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20/h2-12H2,1H3,(H,23,24,25)/p-1.
What are the key properties of 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 413.45 g/mol, XLogP of 5.45, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 23088405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).