2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonate

C24H37F4O4S- — CID 58030925

IUPAC2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C24H38F4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-23-19(25)21(27)24(33(29,30)31)22(28)20(23)26/h2-18H2,1H3,(H,29,30,31)/p-1
InChIKeyHGGGCXDQAOWZGE-UHFFFAOYSA-M
MW497.62 g/mol
LogP7.79
Rot. Bonds19

About 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonate

2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonate (PubChem CID 58030925) has the molecular formula C24H37F4O4S- and a molecular weight of 497.62 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonate
PubChem CID58030925
Molecular FormulaC24H37F4O4S-
Molecular Weight497.62 g/mol
Exact Mass497.24
IUPAC Name2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C24H38F4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-23-19(25)21(27)24(33(29,30)31)22(28)20(23)26/h2-18H2,1H3,(H,29,30,31)/p-1
InChIKeyHGGGCXDQAOWZGE-UHFFFAOYSA-M
XLogP7.79
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 57.79
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 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonate (CID 58030925) is 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonate is CCCCCCCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonate?
The InChIKey is HGGGCXDQAOWZGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H38F4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-23-19(25)21(27)24(33(29,30)31)22(28)20(23)26/h2-18H2,1H3,(H,29,30,31)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonate has a molecular weight of 497.62 g/mol, XLogP of 7.79, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonate is sourced from PubChem (CID 58030925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).