4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate

C15H4F17O5S- — CID 163408219

IUPAC4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)c(O)c1
InChIInChI=1S/C15H5F17O5S/c16-9(12(21,22)23,13(24,25)26)7(10(17,14(27,28)29)15(30,31)32)8(11(18,19)20)37-6-2-1-4(3-5(6)33)38(34,35)36/h1-3,33H,(H,34,35,36)/p-1
InChIKeyKNLGHLQRMPJMAL-UHFFFAOYSA-M
MW619.23 g/mol
LogP6.16
Rot. Bonds5

About 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate

4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate (PubChem CID 163408219) has the molecular formula C15H4F17O5S- and a molecular weight of 619.23 g/mol. Its IUPAC name is 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate.

Molecular Properties

Compound Name4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate
PubChem CID163408219
Molecular FormulaC15H4F17O5S-
Molecular Weight619.23 g/mol
Exact Mass618.95
IUPAC Name4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)c(O)c1
InChIInChI=1S/C15H5F17O5S/c16-9(12(21,22)23,13(24,25)26)7(10(17,14(27,28)29)15(30,31)32)8(11(18,19)20)37-6-2-1-4(3-5(6)33)38(34,35)36/h1-3,33H,(H,34,35,36)/p-1
InChIKeyKNLGHLQRMPJMAL-UHFFFAOYSA-M
XLogP6.16
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.23
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate with MolForge

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Related Compounds

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CID 164512281
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3,4-dihydroxy-5-sulfinatooxybenzenesulfonate
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CID 145086138

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate?
The IUPAC name of 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate (CID 163408219) is 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate.
What is the SMILES notation for 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate?
The canonical SMILES for 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate is O=S(=O)([O-])c1ccc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)c(O)c1.
What is the InChIKey of 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate?
The InChIKey is KNLGHLQRMPJMAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H5F17O5S/c16-9(12(21,22)23,13(24,25)26)7(10(17,14(27,28)29)15(30,31)32)8(11(18,19)20)37-6-2-1-4(3-5(6)33)38(34,35)36/h1-3,33H,(H,34,35,36)/p-1.
What are the key properties of 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate?
4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate has a molecular weight of 619.23 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate is sourced from PubChem (CID 163408219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).