2-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxyethanesulfonic acid

C23H31FO7S — CID 177111617

IUPAC2-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxyethanesulfonic acid
SMILESCC(C)C(Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C23H31FO7S/c1-13(2)23(30-20-12-15-10-18(20)17-5-3-4-16(15)17)31-21-11-14(6-7-19(21)24)22(25)29-8-9-32(26,27)28/h6-7,11,13,15-18,20,23H,3-5,8-10,12H2,1-2H3,(H,26,27,28)
InChIKeyJYVVKPJEEDCWED-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.07
Rot. Bonds9

About 2-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxyethanesulfonic acid

2-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxyethanesulfonic acid (PubChem CID 177111617) has the molecular formula C23H31FO7S and a molecular weight of 470.56 g/mol. Its IUPAC name is 2-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxyethanesulfonic acid
PubChem CID177111617
Molecular FormulaC23H31FO7S
Molecular Weight470.56 g/mol
Exact Mass470.18
IUPAC Name2-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxyethanesulfonic acid
SMILESCC(C)C(Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C23H31FO7S/c1-13(2)23(30-20-12-15-10-18(20)17-5-3-4-16(15)17)31-21-11-14(6-7-19(21)24)22(25)29-8-9-32(26,27)28/h6-7,11,13,15-18,20,23H,3-5,8-10,12H2,1-2H3,(H,26,27,28)
InChIKeyJYVVKPJEEDCWED-UHFFFAOYSA-N
XLogP4.07
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxyethanesulfonic acid (CID 177111617) is 2-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxyethanesulfonic acid is CC(C)C(Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1F)OC1CC2CC1C1CCCC21.
What is the InChIKey of 2-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxyethanesulfonic acid?
The InChIKey is JYVVKPJEEDCWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FO7S/c1-13(2)23(30-20-12-15-10-18(20)17-5-3-4-16(15)17)31-21-11-14(6-7-19(21)24)22(25)29-8-9-32(26,27)28/h6-7,11,13,15-18,20,23H,3-5,8-10,12H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxyethanesulfonic acid?
2-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxyethanesulfonic acid has a molecular weight of 470.56 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 177111617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).