2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate

C22H28FO6S- — CID 177111905

IUPAC2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate
SMILESCC(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H29FO6S/c1-13(2)22(17-8-14-7-15(10-17)11-18(22)9-14)29-20-12-16(3-4-19(20)23)21(24)28-5-6-30(25,26)27/h3-4,12-15,17-18H,5-11H2,1-2H3,(H,25,26,27)/p-1
InChIKeyDGYKFSKZIIYMSN-UHFFFAOYSA-M
MW439.53 g/mol
LogP3.76
Rot. Bonds7

About 2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate

2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate (PubChem CID 177111905) has the molecular formula C22H28FO6S- and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate
PubChem CID177111905
Molecular FormulaC22H28FO6S-
Molecular Weight439.53 g/mol
Exact Mass439.16
IUPAC Name2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate
SMILESCC(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H29FO6S/c1-13(2)22(17-8-14-7-15(10-17)11-18(22)9-14)29-20-12-16(3-4-19(20)23)21(24)28-5-6-30(25,26)27/h3-4,12-15,17-18H,5-11H2,1-2H3,(H,25,26,27)/p-1
InChIKeyDGYKFSKZIIYMSN-UHFFFAOYSA-M
XLogP3.76
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.76
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

2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111092
2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate
CID 177112300
2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
CID 177112187
2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate
CID 177111700
2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111100
2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate
CID 177111077
2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112329
2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
CID 177111281
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-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate
CID 177112268
4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate
CID 177111661
4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid
CID 170686528

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate (CID 177111905) is 2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate is CC(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2F)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate?
The InChIKey is DGYKFSKZIIYMSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H29FO6S/c1-13(2)22(17-8-14-7-15(10-17)11-18(22)9-14)29-20-12-16(3-4-19(20)23)21(24)28-5-6-30(25,26)27/h3-4,12-15,17-18H,5-11H2,1-2H3,(H,25,26,27)/p-1.
What are the key properties of 2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate?
2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate has a molecular weight of 439.53 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).