1,1,2,2-tetrafluoro-2-[2-(1-methylnaphthalen-2-yl)propan-2-yloxy]ethanesulfonic acid

C16H16F4O4S — CID 59427025

IUPAC1,1,2,2-tetrafluoro-2-[2-(1-methylnaphthalen-2-yl)propan-2-yloxy]ethanesulfonic acid
SMILESCc1c(C(C)(C)OC(F)(F)C(F)(F)S(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C16H16F4O4S/c1-10-12-7-5-4-6-11(12)8-9-13(10)14(2,3)24-15(17,18)16(19,20)25(21,22)23/h4-9H,1-3H3,(H,21,22,23)
InChIKeyUYEVDFZIHVIPAN-UHFFFAOYSA-N
MW380.36 g/mol
LogP4.47
Rot. Bonds5

About 1,1,2,2-tetrafluoro-2-[2-(1-methylnaphthalen-2-yl)propan-2-yloxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[2-(1-methylnaphthalen-2-yl)propan-2-yloxy]ethanesulfonic acid (PubChem CID 59427025) has the molecular formula C16H16F4O4S and a molecular weight of 380.36 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[2-(1-methylnaphthalen-2-yl)propan-2-yloxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[2-(1-methylnaphthalen-2-yl)propan-2-yloxy]ethanesulfonic acid
PubChem CID59427025
Molecular FormulaC16H16F4O4S
Molecular Weight380.36 g/mol
Exact Mass380.07
IUPAC Name1,1,2,2-tetrafluoro-2-[2-(1-methylnaphthalen-2-yl)propan-2-yloxy]ethanesulfonic acid
SMILESCc1c(C(C)(C)OC(F)(F)C(F)(F)S(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C16H16F4O4S/c1-10-12-7-5-4-6-11(12)8-9-13(10)14(2,3)24-15(17,18)16(19,20)25(21,22)23/h4-9H,1-3H3,(H,21,22,23)
InChIKeyUYEVDFZIHVIPAN-UHFFFAOYSA-N
XLogP4.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', '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-[2-(1-methylnaphthalen-2-yl)propan-2-yloxy]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[2-(1-methylnaphthalen-2-yl)propan-2-yloxy]ethanesulfonic acid (CID 59427025) is 1,1,2,2-tetrafluoro-2-[2-(1-methylnaphthalen-2-yl)propan-2-yloxy]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[2-(1-methylnaphthalen-2-yl)propan-2-yloxy]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[2-(1-methylnaphthalen-2-yl)propan-2-yloxy]ethanesulfonic acid is Cc1c(C(C)(C)OC(F)(F)C(F)(F)S(=O)(=O)O)ccc2ccccc12.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[2-(1-methylnaphthalen-2-yl)propan-2-yloxy]ethanesulfonic acid?
The InChIKey is UYEVDFZIHVIPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4O4S/c1-10-12-7-5-4-6-11(12)8-9-13(10)14(2,3)24-15(17,18)16(19,20)25(21,22)23/h4-9H,1-3H3,(H,21,22,23).
What are the key properties of 1,1,2,2-tetrafluoro-2-[2-(1-methylnaphthalen-2-yl)propan-2-yloxy]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[2-(1-methylnaphthalen-2-yl)propan-2-yloxy]ethanesulfonic acid has a molecular weight of 380.36 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[2-(1-methylnaphthalen-2-yl)propan-2-yloxy]ethanesulfonic acid is sourced from PubChem (CID 59427025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).