2-[4-fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate

C22H26FO6S- — CID 177111449

IUPAC2-[4-fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate
SMILESCC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C22H27FO6S/c1-22(11-15-9-16(22)20-13-3-2-12(8-13)19(15)20)29-18-10-14(4-5-17(18)23)21(24)28-6-7-30(25,26)27/h4-5,10,12-13,15-16,19-20H,2-3,6-9,11H2,1H3,(H,25,26,27)/p-1
InChIKeyVKUJFSOBKPTDBM-UHFFFAOYSA-M
MW437.51 g/mol
LogP3.37
Rot. Bonds6

About 2-[4-fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate

2-[4-fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate (PubChem CID 177111449) has the molecular formula C22H26FO6S- and a molecular weight of 437.51 g/mol. Its IUPAC name is 2-[4-fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[4-fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate
PubChem CID177111449
Molecular FormulaC22H26FO6S-
Molecular Weight437.51 g/mol
Exact Mass437.14
IUPAC Name2-[4-fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate
SMILESCC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C22H27FO6S/c1-22(11-15-9-16(22)20-13-3-2-12(8-13)19(15)20)29-18-10-14(4-5-17(18)23)21(24)28-6-7-30(25,26)27/h4-5,10,12-13,15-16,19-20H,2-3,6-9,11H2,1H3,(H,25,26,27)/p-1
InChIKeyVKUJFSOBKPTDBM-UHFFFAOYSA-M
XLogP3.37
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', '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-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140828205
CID 158098972
CID 158098972
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
3-[(4-Methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate
CID 170685982
4-Fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate
CID 170685984
3-[(8-Methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate
CID 170686040
3-[(8-Propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate
CID 170686064
4-Fluoro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
CID 170686124
3-[(4-Ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate
CID 170686138
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[4-fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate (CID 177111449) is 2-[4-fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[4-fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[4-fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate is CC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2F)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 2-[4-fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate?
The InChIKey is VKUJFSOBKPTDBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27FO6S/c1-22(11-15-9-16(22)20-13-3-2-12(8-13)19(15)20)29-18-10-14(4-5-17(18)23)21(24)28-6-7-30(25,26)27/h4-5,10,12-13,15-16,19-20H,2-3,6-9,11H2,1H3,(H,25,26,27)/p-1.
What are the key properties of 2-[4-fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate?
2-[4-fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate has a molecular weight of 437.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).