2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid

C20H25FO6S — CID 177112105

IUPAC2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
SMILESCC(C)(C#CC1CCCCC1)Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1F
InChIInChI=1S/C20H25FO6S/c1-20(2,11-10-15-6-4-3-5-7-15)27-18-14-16(8-9-17(18)21)19(22)26-12-13-28(23,24)25/h8-9,14-15H,3-7,12-13H2,1-2H3,(H,23,24,25)
InChIKeyCQPXOKHJBGEAAS-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.61
Rot. Bonds6

About 2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid

2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid (PubChem CID 177112105) has the molecular formula C20H25FO6S and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
PubChem CID177112105
Molecular FormulaC20H25FO6S
Molecular Weight412.48 g/mol
Exact Mass412.14
IUPAC Name2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
SMILESCC(C)(C#CC1CCCCC1)Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1F
InChIInChI=1S/C20H25FO6S/c1-20(2,11-10-15-6-4-3-5-7-15)27-18-14-16(8-9-17(18)21)19(22)26-12-13-28(23,24)25/h8-9,14-15H,3-7,12-13H2,1-2H3,(H,23,24,25)
InChIKeyCQPXOKHJBGEAAS-UHFFFAOYSA-N
XLogP3.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.61
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

Ethyl 3-[(benzylsulfonyl)oxy]benzoate
CID 1772458
6-[4-(Dithiolan-4-yloxycarbonyl)phenyl]hex-5-ynyl 3-methoxybenzoate
CID 118729112
3-[3,5-Bis(methoxycarbonyl)phenoxy]propane-1-sulfonic acid
CID 169291
1,1,3,3,3-Pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonate
CID 59222749
1,1,3,3,3-Pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonic acid
CID 59222750
1,1,3,3,3-Pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate
CID 59222793
1,1,3,3,3-Pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid
CID 59222794
1,1-Difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate
CID 59283735
1,1-Difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid
CID 59283736
1,1-Difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate
CID 59283741
1,1-Difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonic acid
CID 59283742
1,1,3,3,3-Pentafluoro-2-[3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonic acid
CID 89531858

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid (CID 177112105) is 2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid is CC(C)(C#CC1CCCCC1)Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1F.
What is the InChIKey of 2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid?
The InChIKey is CQPXOKHJBGEAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO6S/c1-20(2,11-10-15-6-4-3-5-7-15)27-18-14-16(8-9-17(18)21)19(22)26-12-13-28(23,24)25/h8-9,14-15H,3-7,12-13H2,1-2H3,(H,23,24,25).
What are the key properties of 2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid?
2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid has a molecular weight of 412.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 177112105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).