1,1,2,2,3,3-hexafluoro-3-[4-(hydroxymethyl-methyl-prop-2-enoyl-λ4-sulfanyl)naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid

C18H16F6O8S3 — CID 58363915

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-(hydroxymethyl-methyl-prop-2-enoyl-λ4-sulfanyl)naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid
SMILESC=CC(=O)S(C)(CO)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C18H16F6O8S3/c1-3-15(26)33(2,10-25)14-9-8-13(11-6-4-5-7-12(11)14)32-35(30,31)18(23,24)16(19,20)17(21,22)34(27,28)29/h3-9,25H,1,10H2,2H3,(H,27,28,29)
InChIKeyBNLPEJZZJYEOHS-UHFFFAOYSA-N
MW570.51 g/mol
LogP3.71
Rot. Bonds9

About 1,1,2,2,3,3-hexafluoro-3-[4-(hydroxymethyl-methyl-prop-2-enoyl-λ4-sulfanyl)naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[4-(hydroxymethyl-methyl-prop-2-enoyl-λ4-sulfanyl)naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid (PubChem CID 58363915) has the molecular formula C18H16F6O8S3 and a molecular weight of 570.51 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-(hydroxymethyl-methyl-prop-2-enoyl-λ4-sulfanyl)naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-(hydroxymethyl-methyl-prop-2-enoyl-λ4-sulfanyl)naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid
PubChem CID58363915
Molecular FormulaC18H16F6O8S3
Molecular Weight570.51 g/mol
Exact Mass569.99
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-(hydroxymethyl-methyl-prop-2-enoyl-λ4-sulfanyl)naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid
SMILESC=CC(=O)S(C)(CO)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C18H16F6O8S3/c1-3-15(26)33(2,10-25)14-9-8-13(11-6-4-5-7-12(11)14)32-35(30,31)18(23,24)16(19,20)17(21,22)34(27,28)29/h3-9,25H,1,10H2,2H3,(H,27,28,29)
InChIKeyBNLPEJZZJYEOHS-UHFFFAOYSA-N
XLogP3.71
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(hydroxymethyl-methyl-prop-2-enoyl-λ4-sulfanyl)naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(hydroxymethyl-methyl-prop-2-enoyl-λ4-sulfanyl)naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid (CID 58363915) is 1,1,2,2,3,3-hexafluoro-3-[4-(hydroxymethyl-methyl-prop-2-enoyl-λ4-sulfanyl)naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-(hydroxymethyl-methyl-prop-2-enoyl-λ4-sulfanyl)naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-(hydroxymethyl-methyl-prop-2-enoyl-λ4-sulfanyl)naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid is C=CC(=O)S(C)(CO)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[4-(hydroxymethyl-methyl-prop-2-enoyl-λ4-sulfanyl)naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid?
The InChIKey is BNLPEJZZJYEOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6O8S3/c1-3-15(26)33(2,10-25)14-9-8-13(11-6-4-5-7-12(11)14)32-35(30,31)18(23,24)16(19,20)17(21,22)34(27,28)29/h3-9,25H,1,10H2,2H3,(H,27,28,29).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-(hydroxymethyl-methyl-prop-2-enoyl-λ4-sulfanyl)naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[4-(hydroxymethyl-methyl-prop-2-enoyl-λ4-sulfanyl)naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid has a molecular weight of 570.51 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[4-(hydroxymethyl-methyl-prop-2-enoyl-λ4-sulfanyl)naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 58363915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).