1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid

C16H13F2IO7S — CID 168852817

IUPAC1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid
SMILESCC(C)(I)C(=O)Oc1ccc(OC(=O)C(F)(F)S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C16H13F2IO7S/c1-15(2,19)13(20)25-11-7-8-12(10-6-4-3-5-9(10)11)26-14(21)16(17,18)27(22,23)24/h3-8H,1-2H3,(H,22,23,24)
InChIKeyBSZWGQHBJVYEPQ-UHFFFAOYSA-N
MW514.24 g/mol
LogP3.34
Rot. Bonds5

About 1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid

1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid (PubChem CID 168852817) has the molecular formula C16H13F2IO7S and a molecular weight of 514.24 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid
PubChem CID168852817
Molecular FormulaC16H13F2IO7S
Molecular Weight514.24 g/mol
Exact Mass513.94
IUPAC Name1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid
SMILESCC(C)(I)C(=O)Oc1ccc(OC(=O)C(F)(F)S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C16H13F2IO7S/c1-15(2,19)13(20)25-11-7-8-12(10-6-4-3-5-9(10)11)26-14(21)16(17,18)27(22,23)24/h3-8H,1-2H3,(H,22,23,24)
InChIKeyBSZWGQHBJVYEPQ-UHFFFAOYSA-N
XLogP3.34
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.24
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid (CID 168852817) is 1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid is CC(C)(I)C(=O)Oc1ccc(OC(=O)C(F)(F)S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid?
The InChIKey is BSZWGQHBJVYEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2IO7S/c1-15(2,19)13(20)25-11-7-8-12(10-6-4-3-5-9(10)11)26-14(21)16(17,18)27(22,23)24/h3-8H,1-2H3,(H,22,23,24).
What are the key properties of 1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid?
1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid has a molecular weight of 514.24 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 168852817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).