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

C24H30FO6S- — CID 177111218

IUPAC2-[4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate
SMILESCC(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C24H31FO6S/c1-13(2)24(12-17-10-18(24)22-15-4-3-14(9-15)21(17)22)31-20-11-16(5-6-19(20)25)23(26)30-7-8-32(27,28)29/h5-6,11,13-15,17-18,21-22H,3-4,7-10,12H2,1-2H3,(H,27,28,29)/p-1
InChIKeyQWJPFXVIYCUFAD-UHFFFAOYSA-M
MW465.56 g/mol
LogP4.00
Rot. Bonds7

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

2-[4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate (PubChem CID 177111218) has the molecular formula C24H30FO6S- and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-[4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate
PubChem CID177111218
Molecular FormulaC24H30FO6S-
Molecular Weight465.56 g/mol
Exact Mass465.18
IUPAC Name2-[4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate
SMILESCC(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C24H31FO6S/c1-13(2)24(12-17-10-18(24)22-15-4-3-14(9-15)21(17)22)31-20-11-16(5-6-19(20)25)23(26)30-7-8-32(27,28)29/h5-6,11,13-15,17-18,21-22H,3-4,7-10,12H2,1-2H3,(H,27,28,29)/p-1
InChIKeyQWJPFXVIYCUFAD-UHFFFAOYSA-M
XLogP4.00
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.00
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-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate (CID 177111218) is 2-[4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate is CC(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2F)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 2-[4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate?
The InChIKey is QWJPFXVIYCUFAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31FO6S/c1-13(2)24(12-17-10-18(24)22-15-4-3-14(9-15)21(17)22)31-20-11-16(5-6-19(20)25)23(26)30-7-8-32(27,28)29/h5-6,11,13-15,17-18,21-22H,3-4,7-10,12H2,1-2H3,(H,27,28,29)/p-1.
What are the key properties of 2-[4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate?
2-[4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate has a molecular weight of 465.56 g/mol, XLogP of 4.00, 7 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-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).