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

C17H19FO6S — CID 177111158

IUPAC2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
SMILESC#CC1(Oc2cc(C(=O)OCCS(=O)(=O)O)ccc2F)CCCCC1
InChIInChI=1S/C17H19FO6S/c1-2-17(8-4-3-5-9-17)24-15-12-13(6-7-14(15)18)16(19)23-10-11-25(20,21)22/h1,6-7,12H,3-5,8-11H2,(H,20,21,22)
InChIKeyHHNIWNANZBIDSV-UHFFFAOYSA-N
MW370.40 g/mol
LogP2.59
Rot. Bonds6

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

2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid (PubChem CID 177111158) has the molecular formula C17H19FO6S and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
PubChem CID177111158
Molecular FormulaC17H19FO6S
Molecular Weight370.40 g/mol
Exact Mass370.09
IUPAC Name2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
SMILESC#CC1(Oc2cc(C(=O)OCCS(=O)(=O)O)ccc2F)CCCCC1
InChIInChI=1S/C17H19FO6S/c1-2-17(8-4-3-5-9-17)24-15-12-13(6-7-14(15)18)16(19)23-10-11-25(20,21)22/h1,6-7,12H,3-5,8-11H2,(H,20,21,22)
InChIKeyHHNIWNANZBIDSV-UHFFFAOYSA-N
XLogP2.59
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112329
phenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate
CID 177111762
2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177111171
2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112105
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
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-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
CID 177111565
2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid
CID 177112194
2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid
CID 129061932
2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate
CID 177111905
CID 157139056
CID 157139056

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid (CID 177111158) is 2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid is C#CC1(Oc2cc(C(=O)OCCS(=O)(=O)O)ccc2F)CCCCC1.
What is the InChIKey of 2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid?
The InChIKey is HHNIWNANZBIDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO6S/c1-2-17(8-4-3-5-9-17)24-15-12-13(6-7-14(15)18)16(19)23-10-11-25(20,21)22/h1,6-7,12H,3-5,8-11H2,(H,20,21,22).
What are the key properties of 2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid?
2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid has a molecular weight of 370.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 177111158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).