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

C24H32FO7S- — CID 177111098

IUPAC3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonate
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)/p-1
InChIKeyBYIUXXBEEAKYFZ-UHFFFAOYSA-M
MW483.58 g/mol
LogP4.12
Rot. Bonds10

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

3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonate (PubChem CID 177111098) has the molecular formula C24H32FO7S- and a molecular weight of 483.58 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-sulfonate.

Molecular Properties

Compound Name3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonate
PubChem CID177111098
Molecular FormulaC24H32FO7S-
Molecular Weight483.58 g/mol
Exact Mass483.19
IUPAC Name3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonate
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)/p-1
InChIKeyBYIUXXBEEAKYFZ-UHFFFAOYSA-M
XLogP4.12
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 132267711
3,3,3-Trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 170225297
4-Fluoro-3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
CID 170685938
3-[(8-Ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate
CID 170685942
4-Fluoro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
CID 170686124
3-[2,2-Dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate
CID 170686152
4-Fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 170686176
4-Fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate
CID 170686256
4-Fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate
CID 170686296
3-[1-(8-Tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate
CID 170686298
3-[2-Methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate
CID 170686302
3-[1-(2-Bicyclo[2.2.1]heptanyloxy)-2,2-dimethylpropoxy]-4-fluorobenzoate
CID 170686308

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-sulfonate?
The IUPAC name of 3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonate (CID 177111098) is 3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonate.
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-sulfonate?
The canonical SMILES for 3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonate 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-sulfonate?
The InChIKey is BYIUXXBEEAKYFZ-UHFFFAOYSA-M. 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)/p-1.
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-sulfonate?
3-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonate has a molecular weight of 483.58 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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-sulfonate is sourced from PubChem (CID 177111098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).