2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate

C18H24FO7S- — CID 177112300

IUPAC2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate
SMILESCC(C)C(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F)OC1CCCC1
InChIInChI=1S/C18H25FO7S/c1-12(2)18(25-14-5-3-4-6-14)26-16-11-13(7-8-15(16)19)17(20)24-9-10-27(21,22)23/h7-8,11-12,14,18H,3-6,9-10H2,1-2H3,(H,21,22,23)/p-1
InChIKeyZRHCDXJSCOMQPQ-UHFFFAOYSA-M
MW403.45 g/mol
LogP2.85
Rot. Bonds9

About 2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate

2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate (PubChem CID 177112300) has the molecular formula C18H24FO7S- and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate
PubChem CID177112300
Molecular FormulaC18H24FO7S-
Molecular Weight403.45 g/mol
Exact Mass403.12
IUPAC Name2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate
SMILESCC(C)C(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F)OC1CCCC1
InChIInChI=1S/C18H25FO7S/c1-12(2)18(25-14-5-3-4-6-14)26-16-11-13(7-8-15(16)19)17(20)24-9-10-27(21,22)23/h7-8,11-12,14,18H,3-6,9-10H2,1-2H3,(H,21,22,23)/p-1
InChIKeyZRHCDXJSCOMQPQ-UHFFFAOYSA-M
XLogP2.85
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.85
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'}

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Related Compounds

2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate
CID 177111700
4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate
CID 177111661
2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate
CID 177111905
3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid
CID 170686570
2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177111171
2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate
CID 177112268
2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate
CID 177111077
2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112105
2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111498
2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112329
2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
CID 177111565
2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111092

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate (CID 177112300) is 2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate is CC(C)C(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F)OC1CCCC1.
What is the InChIKey of 2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate?
The InChIKey is ZRHCDXJSCOMQPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H25FO7S/c1-12(2)18(25-14-5-3-4-6-14)26-16-11-13(7-8-15(16)19)17(20)24-9-10-27(21,22)23/h7-8,11-12,14,18H,3-6,9-10H2,1-2H3,(H,21,22,23)/p-1.
What are the key properties of 2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate?
2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate has a molecular weight of 403.45 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate is sourced from PubChem (CID 177112300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).