1,1,2,2-tetrafluoro-2-[4-[2-(4-hydroxybutoxy)ethyl]phenoxy]sulfonylethanesulfonate

C14H17F4O8S2- — CID 58364018

IUPAC1,1,2,2-tetrafluoro-2-[4-[2-(4-hydroxybutoxy)ethyl]phenoxy]sulfonylethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(CCOCCCCO)cc1
InChIInChI=1S/C14H18F4O8S2/c15-13(16,27(20,21)22)14(17,18)28(23,24)26-12-5-3-11(4-6-12)7-10-25-9-2-1-8-19/h3-6,19H,1-2,7-10H2,(H,20,21,22)/p-1
InChIKeyRLGZHNVRNWVNEM-UHFFFAOYSA-M
MW453.41 g/mol
LogP1.46
Rot. Bonds12

About 1,1,2,2-tetrafluoro-2-[4-[2-(4-hydroxybutoxy)ethyl]phenoxy]sulfonylethanesulfonate

1,1,2,2-tetrafluoro-2-[4-[2-(4-hydroxybutoxy)ethyl]phenoxy]sulfonylethanesulfonate (PubChem CID 58364018) has the molecular formula C14H17F4O8S2- and a molecular weight of 453.41 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[4-[2-(4-hydroxybutoxy)ethyl]phenoxy]sulfonylethanesulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[4-[2-(4-hydroxybutoxy)ethyl]phenoxy]sulfonylethanesulfonate
PubChem CID58364018
Molecular FormulaC14H17F4O8S2-
Molecular Weight453.41 g/mol
Exact Mass453.03
IUPAC Name1,1,2,2-tetrafluoro-2-[4-[2-(4-hydroxybutoxy)ethyl]phenoxy]sulfonylethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(CCOCCCCO)cc1
InChIInChI=1S/C14H18F4O8S2/c15-13(16,27(20,21)22)14(17,18)28(23,24)26-12-5-3-11(4-6-12)7-10-25-9-2-1-8-19/h3-6,19H,1-2,7-10H2,(H,20,21,22)/p-1
InChIKeyRLGZHNVRNWVNEM-UHFFFAOYSA-M
XLogP1.46
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[4-[2-(4-hydroxybutoxy)ethyl]phenoxy]sulfonylethanesulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[4-[2-(4-hydroxybutoxy)ethyl]phenoxy]sulfonylethanesulfonate (CID 58364018) is 1,1,2,2-tetrafluoro-2-[4-[2-(4-hydroxybutoxy)ethyl]phenoxy]sulfonylethanesulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[4-[2-(4-hydroxybutoxy)ethyl]phenoxy]sulfonylethanesulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[4-[2-(4-hydroxybutoxy)ethyl]phenoxy]sulfonylethanesulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(CCOCCCCO)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[4-[2-(4-hydroxybutoxy)ethyl]phenoxy]sulfonylethanesulfonate?
The InChIKey is RLGZHNVRNWVNEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18F4O8S2/c15-13(16,27(20,21)22)14(17,18)28(23,24)26-12-5-3-11(4-6-12)7-10-25-9-2-1-8-19/h3-6,19H,1-2,7-10H2,(H,20,21,22)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-2-[4-[2-(4-hydroxybutoxy)ethyl]phenoxy]sulfonylethanesulfonate?
1,1,2,2-tetrafluoro-2-[4-[2-(4-hydroxybutoxy)ethyl]phenoxy]sulfonylethanesulfonate has a molecular weight of 453.41 g/mol, XLogP of 1.46, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[4-[2-(4-hydroxybutoxy)ethyl]phenoxy]sulfonylethanesulfonate is sourced from PubChem (CID 58364018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).