1,1-difluoro-2-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-2-oxoethanesulfonic acid

C20H20F2O7S — CID 88570366

IUPAC1,1-difluoro-2-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-2-oxoethanesulfonic acid
SMILESO=C(OCc1cccc2ccccc12)C1CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C20H20F2O7S/c21-20(22,30(25,26)27)19(24)29-16-10-8-14(9-11-16)18(23)28-12-15-6-3-5-13-4-1-2-7-17(13)15/h1-7,14,16H,8-12H2,(H,25,26,27)
InChIKeyWJYCDJPRPPYPDU-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.47
Rot. Bonds6

About 1,1-difluoro-2-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-2-oxoethanesulfonic acid

1,1-difluoro-2-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-2-oxoethanesulfonic acid (PubChem CID 88570366) has the molecular formula C20H20F2O7S and a molecular weight of 442.44 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-2-oxoethanesulfonic acid
PubChem CID88570366
Molecular FormulaC20H20F2O7S
Molecular Weight442.44 g/mol
Exact Mass442.09
IUPAC Name1,1-difluoro-2-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-2-oxoethanesulfonic acid
SMILESO=C(OCc1cccc2ccccc12)C1CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C20H20F2O7S/c21-20(22,30(25,26)27)19(24)29-16-10-8-14(9-11-16)18(23)28-12-15-6-3-5-13-4-1-2-7-17(13)15/h1-7,14,16H,8-12H2,(H,25,26,27)
InChIKeyWJYCDJPRPPYPDU-UHFFFAOYSA-N
XLogP3.47
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-2-oxoethanesulfonic acid (CID 88570366) is 1,1-difluoro-2-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-2-oxoethanesulfonic acid is O=C(OCc1cccc2ccccc12)C1CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1-difluoro-2-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-2-oxoethanesulfonic acid?
The InChIKey is WJYCDJPRPPYPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2O7S/c21-20(22,30(25,26)27)19(24)29-16-10-8-14(9-11-16)18(23)28-12-15-6-3-5-13-4-1-2-7-17(13)15/h1-7,14,16H,8-12H2,(H,25,26,27).
What are the key properties of 1,1-difluoro-2-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-2-oxoethanesulfonic acid?
1,1-difluoro-2-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-2-oxoethanesulfonic acid has a molecular weight of 442.44 g/mol, XLogP of 3.47, 6 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-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 88570366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).