2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonate

C22H28FO7S- — CID 177111584

IUPAC2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C22H29FO7S/c1-22(2,29-19-12-14-10-17(19)16-5-3-4-15(14)16)30-20-11-13(6-7-18(20)23)21(24)28-8-9-31(25,26)27/h6-7,11,14-17,19H,3-5,8-10,12H2,1-2H3,(H,25,26,27)/p-1
InChIKeyPBJURBNUHKCDSP-UHFFFAOYSA-M
MW455.52 g/mol
LogP3.48
Rot. Bonds8

About 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonate

2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonate (PubChem CID 177111584) has the molecular formula C22H28FO7S- and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonate
PubChem CID177111584
Molecular FormulaC22H28FO7S-
Molecular Weight455.52 g/mol
Exact Mass455.15
IUPAC Name2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C22H29FO7S/c1-22(2,29-19-12-14-10-17(19)16-5-3-4-15(14)16)30-20-11-13(6-7-18(20)23)21(24)28-8-9-31(25,26)27/h6-7,11,14-17,19H,3-5,8-10,12H2,1-2H3,(H,25,26,27)/p-1
InChIKeyPBJURBNUHKCDSP-UHFFFAOYSA-M
XLogP3.48
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonate with MolForge

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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
CID 158098972
CID 158098972
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-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate
CID 170685984
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
3-[(4-Ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]-4-fluorobenzoate
CID 170686186
4-Fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate
CID 170686216
4-Fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate
CID 170686256

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonate (CID 177111584) is 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonate is CC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F)OC1CC2CC1C1CCCC21.
What is the InChIKey of 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonate?
The InChIKey is PBJURBNUHKCDSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H29FO7S/c1-22(2,29-19-12-14-10-17(19)16-5-3-4-15(14)16)30-20-11-13(6-7-18(20)23)21(24)28-8-9-31(25,26)27/h6-7,11,14-17,19H,3-5,8-10,12H2,1-2H3,(H,25,26,27)/p-1.
What are the key properties of 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonate?
2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonate has a molecular weight of 455.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).