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

C16H12F2IO6S- — CID 162457307

IUPAC1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfinate
SMILESCC(C)(I)C(=O)Oc1ccc(OC(=O)C(F)(F)S(=O)[O-])c2ccccc12
InChIInChI=1S/C16H13F2IO6S/c1-15(2,19)13(20)24-11-7-8-12(10-6-4-3-5-9(10)11)25-14(21)16(17,18)26(22)23/h3-8H,1-2H3,(H,22,23)/p-1
InChIKeyJSBLNICZGYQRLP-UHFFFAOYSA-M
MW497.23 g/mol
LogP3.34
Rot. Bonds5

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

1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfinate (PubChem CID 162457307) has the molecular formula C16H12F2IO6S- and a molecular weight of 497.23 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfinate.

Molecular Properties

Compound Name1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfinate
PubChem CID162457307
Molecular FormulaC16H12F2IO6S-
Molecular Weight497.23 g/mol
Exact Mass496.94
IUPAC Name1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfinate
SMILESCC(C)(I)C(=O)Oc1ccc(OC(=O)C(F)(F)S(=O)[O-])c2ccccc12
InChIInChI=1S/C16H13F2IO6S/c1-15(2,19)13(20)24-11-7-8-12(10-6-4-3-5-9(10)11)25-14(21)16(17,18)26(22)23/h3-8H,1-2H3,(H,22,23)/p-1
InChIKeyJSBLNICZGYQRLP-UHFFFAOYSA-M
XLogP3.34
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.23
LogP ≤ 53.34
H-Bond Donors ≤ 50
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': 'sulfinic_acid', '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-oxoethanesulfinate?
The IUPAC name of 1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfinate (CID 162457307) is 1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfinate.
What is the SMILES notation for 1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfinate?
The canonical SMILES for 1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfinate is CC(C)(I)C(=O)Oc1ccc(OC(=O)C(F)(F)S(=O)[O-])c2ccccc12.
What is the InChIKey of 1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfinate?
The InChIKey is JSBLNICZGYQRLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13F2IO6S/c1-15(2,19)13(20)24-11-7-8-12(10-6-4-3-5-9(10)11)25-14(21)16(17,18)26(22)23/h3-8H,1-2H3,(H,22,23)/p-1.
What are the key properties of 1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfinate?
1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfinate has a molecular weight of 497.23 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 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-oxoethanesulfinate is sourced from PubChem (CID 162457307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).