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

C24H33FO7S — CID 177111099

IUPAC3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid
SMILESCC(C)C(Oc1cc(C(=O)OCCCS(=O)(=O)O)ccc1F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C24H33FO7S/c1-14(2)24(31-21-13-16-11-19(21)18-6-3-5-17(16)18)32-22-12-15(7-8-20(22)25)23(26)30-9-4-10-33(27,28)29/h7-8,12,14,16-19,21,24H,3-6,9-11,13H2,1-2H3,(H,27,28,29)
InChIKeyBYIUXXBEEAKYFZ-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.46
Rot. Bonds10

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

3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid (PubChem CID 177111099) has the molecular formula C24H33FO7S and a molecular weight of 484.59 g/mol. Its IUPAC name is 3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid
PubChem CID177111099
Molecular FormulaC24H33FO7S
Molecular Weight484.59 g/mol
Exact Mass484.19
IUPAC Name3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid
SMILESCC(C)C(Oc1cc(C(=O)OCCCS(=O)(=O)O)ccc1F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C24H33FO7S/c1-14(2)24(31-21-13-16-11-19(21)18-6-3-5-17(16)18)32-22-12-15(7-8-20(22)25)23(26)30-9-4-10-33(27,28)29/h7-8,12,14,16-19,21,24H,3-6,9-11,13H2,1-2H3,(H,27,28,29)
InChIKeyBYIUXXBEEAKYFZ-UHFFFAOYSA-N
XLogP4.46
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid (CID 177111099) is 3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid is CC(C)C(Oc1cc(C(=O)OCCCS(=O)(=O)O)ccc1F)OC1CC2CC1C1CCCC21.
What is the InChIKey of 3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid?
The InChIKey is BYIUXXBEEAKYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FO7S/c1-14(2)24(31-21-13-16-11-19(21)18-6-3-5-17(16)18)32-22-12-15(7-8-20(22)25)23(26)30-9-4-10-33(27,28)29/h7-8,12,14,16-19,21,24H,3-6,9-11,13H2,1-2H3,(H,27,28,29).
What are the key properties of 3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid?
3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid has a molecular weight of 484.59 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 177111099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).