2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonate

C27H40FO9S- — CID 177112203

IUPAC2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonate
SMILESCC(C)C(Oc1cc(C(=O)OCCS(=O)(=O)[O-])cc(F)c1OC(OC1CCCC1)C(C)C)OC1CCCC1
InChIInChI=1S/C27H41FO9S/c1-17(2)26(34-20-9-5-6-10-20)36-23-16-19(25(29)33-13-14-38(30,31)32)15-22(28)24(23)37-27(18(3)4)35-21-11-7-8-12-21/h15-18,20-21,26-27H,5-14H2,1-4H3,(H,30,31,32)/p-1
InChIKeyWBHTURYLXCGWMH-UHFFFAOYSA-M
MW559.67 g/mol
LogP5.17
Rot. Bonds14

About 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonate

2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonate (PubChem CID 177112203) has the molecular formula C27H40FO9S- and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonate
PubChem CID177112203
Molecular FormulaC27H40FO9S-
Molecular Weight559.67 g/mol
Exact Mass559.24
IUPAC Name2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonate
SMILESCC(C)C(Oc1cc(C(=O)OCCS(=O)(=O)[O-])cc(F)c1OC(OC1CCCC1)C(C)C)OC1CCCC1
InChIInChI=1S/C27H41FO9S/c1-17(2)26(34-20-9-5-6-10-20)36-23-16-19(25(29)33-13-14-38(30,31)32)15-22(28)24(23)37-27(18(3)4)35-21-11-7-8-12-21/h15-18,20-21,26-27H,5-14H2,1-4H3,(H,30,31,32)/p-1
InChIKeyWBHTURYLXCGWMH-UHFFFAOYSA-M
XLogP5.17
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,2,2,3,3-Hexafluoro-3-[2-methoxy-4-[1-(1-prop-2-enoyloxyethoxy)ethoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid
CID 87451520
Methyl 6-fluoro-2-(methylsulfonyloxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 154636645
2,2-Difluoro-3-[4-methoxy-3-(1-methoxy-2-methylpropoxy)benzoyl]oxy-4-methylpentanoate
CID 156684772
3-[Cyclopentyl(methoxy)methoxy]-4-(trifluoromethoxy)benzoate
CID 170682087
3-Fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate
CID 170685994
4-[3,4-Bis[(1-ethylcyclopentyl)oxy]-5-iodobenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 171598008
2-[3-(2-Methylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111069
2-[3-(1-Methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111103
2-[3-[(2-Ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111109
2-[3-(1-Prop-1-ynylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111139
2-[3-[(2-Methyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111153
2-[3-(2-Methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111195

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonate (CID 177112203) is 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonate is CC(C)C(Oc1cc(C(=O)OCCS(=O)(=O)[O-])cc(F)c1OC(OC1CCCC1)C(C)C)OC1CCCC1.
What is the InChIKey of 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonate?
The InChIKey is WBHTURYLXCGWMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H41FO9S/c1-17(2)26(34-20-9-5-6-10-20)36-23-16-19(25(29)33-13-14-38(30,31)32)15-22(28)24(23)37-27(18(3)4)35-21-11-7-8-12-21/h15-18,20-21,26-27H,5-14H2,1-4H3,(H,30,31,32)/p-1.
What are the key properties of 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonate?
2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonate has a molecular weight of 559.67 g/mol, XLogP of 5.17, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonate is sourced from PubChem (CID 177112203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).