2-[4-fluoro-3-(2-naphthalen-1-ylpropan-2-yloxy)benzoyl]oxyethanesulfonate

C22H20FO6S- — CID 177111537

IUPAC2-[4-fluoro-3-(2-naphthalen-1-ylpropan-2-yloxy)benzoyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F)c1cccc2ccccc12
InChIInChI=1S/C22H21FO6S/c1-22(2,18-9-5-7-15-6-3-4-8-17(15)18)29-20-14-16(10-11-19(20)23)21(24)28-12-13-30(25,26)27/h3-11,14H,12-13H2,1-2H3,(H,25,26,27)/p-1
InChIKeyRNTKUCSKDSGVIQ-UHFFFAOYSA-M
MW431.46 g/mol
LogP3.99
Rot. Bonds7

About 2-[4-fluoro-3-(2-naphthalen-1-ylpropan-2-yloxy)benzoyl]oxyethanesulfonate

2-[4-fluoro-3-(2-naphthalen-1-ylpropan-2-yloxy)benzoyl]oxyethanesulfonate (PubChem CID 177111537) has the molecular formula C22H20FO6S- and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-[4-fluoro-3-(2-naphthalen-1-ylpropan-2-yloxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[4-fluoro-3-(2-naphthalen-1-ylpropan-2-yloxy)benzoyl]oxyethanesulfonate
PubChem CID177111537
Molecular FormulaC22H20FO6S-
Molecular Weight431.46 g/mol
Exact Mass431.10
IUPAC Name2-[4-fluoro-3-(2-naphthalen-1-ylpropan-2-yloxy)benzoyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F)c1cccc2ccccc12
InChIInChI=1S/C22H21FO6S/c1-22(2,18-9-5-7-15-6-3-4-8-17(15)18)29-20-14-16(10-11-19(20)23)21(24)28-12-13-30(25,26)27/h3-11,14H,12-13H2,1-2H3,(H,25,26,27)/p-1
InChIKeyRNTKUCSKDSGVIQ-UHFFFAOYSA-M
XLogP3.99
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
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 2-[4-fluoro-3-(2-naphthalen-1-ylpropan-2-yloxy)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[4-fluoro-3-(2-naphthalen-1-ylpropan-2-yloxy)benzoyl]oxyethanesulfonate (CID 177111537) is 2-[4-fluoro-3-(2-naphthalen-1-ylpropan-2-yloxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[4-fluoro-3-(2-naphthalen-1-ylpropan-2-yloxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[4-fluoro-3-(2-naphthalen-1-ylpropan-2-yloxy)benzoyl]oxyethanesulfonate is CC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F)c1cccc2ccccc12.
What is the InChIKey of 2-[4-fluoro-3-(2-naphthalen-1-ylpropan-2-yloxy)benzoyl]oxyethanesulfonate?
The InChIKey is RNTKUCSKDSGVIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21FO6S/c1-22(2,18-9-5-7-15-6-3-4-8-17(15)18)29-20-14-16(10-11-19(20)23)21(24)28-12-13-30(25,26)27/h3-11,14H,12-13H2,1-2H3,(H,25,26,27)/p-1.
What are the key properties of 2-[4-fluoro-3-(2-naphthalen-1-ylpropan-2-yloxy)benzoyl]oxyethanesulfonate?
2-[4-fluoro-3-(2-naphthalen-1-ylpropan-2-yloxy)benzoyl]oxyethanesulfonate has a molecular weight of 431.46 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(2-naphthalen-1-ylpropan-2-yloxy)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).