2-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C16H27F5O5S — CID 89476045

IUPAC2-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCCC(C)(C)C(C)(CC(C)(C)C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H27F5O5S/c1-8-13(5,6)14(7,9-12(2,3)4)11(22)26-10(15(17,18)19)16(20,21)27(23,24)25/h10H,8-9H2,1-7H3,(H,23,24,25)
InChIKeyUEONKSMDDPKLQX-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.82
Rot. Bonds7

About 2-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 89476045) has the molecular formula C16H27F5O5S and a molecular weight of 426.44 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID89476045
Molecular FormulaC16H27F5O5S
Molecular Weight426.44 g/mol
Exact Mass426.15
IUPAC Name2-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCCC(C)(C)C(C)(CC(C)(C)C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H27F5O5S/c1-8-13(5,6)14(7,9-12(2,3)4)11(22)26-10(15(17,18)19)16(20,21)27(23,24)25/h10H,8-9H2,1-7H3,(H,23,24,25)
InChIKeyUEONKSMDDPKLQX-UHFFFAOYSA-N
XLogP4.82
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 89310068
CID 89310068
CID 89404274
CID 89404274
CID 89404275
CID 89404275
CID 89412914
CID 89412914
CID 89476523
CID 89476523
CID 89774335
CID 89774335
CID 89832893
CID 89832893
CID 89832895
CID 89832895
CID 89832923
CID 89832923
CID 89832924
CID 89832924
CID 89883809
CID 89883809
CID 90145913
CID 90145913

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 89476045) is 2-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is CCC(C)(C)C(C)(CC(C)(C)C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is UEONKSMDDPKLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F5O5S/c1-8-13(5,6)14(7,9-12(2,3)4)11(22)26-10(15(17,18)19)16(20,21)27(23,24)25/h10H,8-9H2,1-7H3,(H,23,24,25).
What are the key properties of 2-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 426.44 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 89476045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).