2-[3-(2-cyclohexylpropan-2-yloxy)-4-fluorobenzoyl]oxyethanesulfonate

C18H24FO6S- — CID 177111087

IUPAC2-[3-(2-cyclohexylpropan-2-yloxy)-4-fluorobenzoyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F)C1CCCCC1
InChIInChI=1S/C18H25FO6S/c1-18(2,14-6-4-3-5-7-14)25-16-12-13(8-9-15(16)19)17(20)24-10-11-26(21,22)23/h8-9,12,14H,3-7,10-11H2,1-2H3,(H,21,22,23)/p-1
InChIKeyKJVQFXUUZLWXEF-UHFFFAOYSA-M
MW387.45 g/mol
LogP3.27
Rot. Bonds7

About 2-[3-(2-cyclohexylpropan-2-yloxy)-4-fluorobenzoyl]oxyethanesulfonate

2-[3-(2-cyclohexylpropan-2-yloxy)-4-fluorobenzoyl]oxyethanesulfonate (PubChem CID 177111087) has the molecular formula C18H24FO6S- and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[3-(2-cyclohexylpropan-2-yloxy)-4-fluorobenzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-(2-cyclohexylpropan-2-yloxy)-4-fluorobenzoyl]oxyethanesulfonate
PubChem CID177111087
Molecular FormulaC18H24FO6S-
Molecular Weight387.45 g/mol
Exact Mass387.13
IUPAC Name2-[3-(2-cyclohexylpropan-2-yloxy)-4-fluorobenzoyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F)C1CCCCC1
InChIInChI=1S/C18H25FO6S/c1-18(2,14-6-4-3-5-7-14)25-16-12-13(8-9-15(16)19)17(20)24-10-11-26(21,22)23/h8-9,12,14H,3-7,10-11H2,1-2H3,(H,21,22,23)/p-1
InChIKeyKJVQFXUUZLWXEF-UHFFFAOYSA-M
XLogP3.27
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-[(benzylsulfonyl)oxy]benzoate
CID 1772458
2-(Butylsulfonyl)-1-(phenoxymethyl)ethyl benzoate
CID 2896216
Methyl 2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanoate
CID 4360233
ethyl 4-(2,2-dioxo-3H-1,2lambda6-benzoxathiepin-8-yl)benzoate
CID 168289459
Methyl 3-(4-acetyl-5-oxohexoxy)-4-fluorobenzoate
CID 90244084
Methyl 3-[(4-fluorophenyl)methoxy]benzoate
CID 3757313
Phthalic acid, 3-fluorophenyl isobutyl ester
CID 91719768
1,3-Benzenedicarboxylic acid, 5-(3-sulfopropoxy)-, 1,3-dimethyl ester, sodium salt (1:1)
CID 23688946
Methyl 4-[4-(2-fluoro-5-methoxyphenyl)-4-oxobutan-2-yl]benzoate
CID 162418103
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methoxybenzoate
CID 76318982
Ethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate
CID 10530075
Phthalic acid, 2-fluorophenyl isohexyl ester
CID 91719909

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyclohexylpropan-2-yloxy)-4-fluorobenzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-(2-cyclohexylpropan-2-yloxy)-4-fluorobenzoyl]oxyethanesulfonate (CID 177111087) is 2-[3-(2-cyclohexylpropan-2-yloxy)-4-fluorobenzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-(2-cyclohexylpropan-2-yloxy)-4-fluorobenzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-(2-cyclohexylpropan-2-yloxy)-4-fluorobenzoyl]oxyethanesulfonate is CC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1F)C1CCCCC1.
What is the InChIKey of 2-[3-(2-cyclohexylpropan-2-yloxy)-4-fluorobenzoyl]oxyethanesulfonate?
The InChIKey is KJVQFXUUZLWXEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H25FO6S/c1-18(2,14-6-4-3-5-7-14)25-16-12-13(8-9-15(16)19)17(20)24-10-11-26(21,22)23/h8-9,12,14H,3-7,10-11H2,1-2H3,(H,21,22,23)/p-1.
What are the key properties of 2-[3-(2-cyclohexylpropan-2-yloxy)-4-fluorobenzoyl]oxyethanesulfonate?
2-[3-(2-cyclohexylpropan-2-yloxy)-4-fluorobenzoyl]oxyethanesulfonate has a molecular weight of 387.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyclohexylpropan-2-yloxy)-4-fluorobenzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).