2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid

C19H27FO6S — CID 177112329

IUPAC2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
SMILESCC(C)(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)O)ccc2F)CCCCC1
InChIInChI=1S/C19H27FO6S/c1-18(2,3)19(9-5-4-6-10-19)26-16-13-14(7-8-15(16)20)17(21)25-11-12-27(22,23)24/h7-8,13H,4-6,9-12H2,1-3H3,(H,22,23,24)
InChIKeyDYURVEYRKOUBSO-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.00
Rot. Bonds6

About 2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid

2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid (PubChem CID 177112329) has the molecular formula C19H27FO6S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
PubChem CID177112329
Molecular FormulaC19H27FO6S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
SMILESCC(C)(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)O)ccc2F)CCCCC1
InChIInChI=1S/C19H27FO6S/c1-18(2,3)19(9-5-4-6-10-19)26-16-13-14(7-8-15(16)20)17(21)25-11-12-27(22,23)24/h7-8,13H,4-6,9-12H2,1-3H3,(H,22,23,24)
InChIKeyDYURVEYRKOUBSO-UHFFFAOYSA-N
XLogP4.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177111158
3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid
CID 170686633
2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112105
2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid
CID 177111303
2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid
CID 177112061
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177111171
2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid
CID 177112194
2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate
CID 177111905
2-[3-(1-prop-1-en-2-ylcyclohexyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177112293
2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate
CID 177111077
2-tert-butylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728822

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid (CID 177112329) is 2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid is CC(C)(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)O)ccc2F)CCCCC1.
What is the InChIKey of 2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid?
The InChIKey is DYURVEYRKOUBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO6S/c1-18(2,3)19(9-5-4-6-10-19)26-16-13-14(7-8-15(16)20)17(21)25-11-12-27(22,23)24/h7-8,13H,4-6,9-12H2,1-3H3,(H,22,23,24).
What are the key properties of 2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid?
2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid has a molecular weight of 402.48 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 177112329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).