2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid

C19H21FO6S2 — CID 177112061

IUPAC2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid
SMILESC=C(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)O)ccc2F)C2CC3CC1C3S2
InChIInChI=1S/C19H21FO6S2/c1-10(2)19(13-7-12-9-16(19)27-17(12)13)26-15-8-11(3-4-14(15)20)18(21)25-5-6-28(22,23)24/h3-4,8,12-13,16-17H,1,5-7,9H2,2H3,(H,22,23,24)
InChIKeyRNIMJQOCVUGEGB-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.09
Rot. Bonds7

About 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid

2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid (PubChem CID 177112061) has the molecular formula C19H21FO6S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid
PubChem CID177112061
Molecular FormulaC19H21FO6S2
Molecular Weight428.50 g/mol
Exact Mass428.08
IUPAC Name2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid
SMILESC=C(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)O)ccc2F)C2CC3CC1C3S2
InChIInChI=1S/C19H21FO6S2/c1-10(2)19(13-7-12-9-16(19)27-17(12)13)26-15-8-11(3-4-14(15)20)18(21)25-5-6-28(22,23)24/h3-4,8,12-13,16-17H,1,5-7,9H2,2H3,(H,22,23,24)
InChIKeyRNIMJQOCVUGEGB-UHFFFAOYSA-N
XLogP3.09
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112329
2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177111158
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-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate
CID 177111077
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate
CID 177111905
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-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid
CID 58372354
2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid
CID 177111167
CID 157139056
CID 157139056
2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177111101

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid?
The IUPAC name of 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) is 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid is C=C(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)O)ccc2F)C2CC3CC1C3S2.
What is the InChIKey of 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid?
The InChIKey is RNIMJQOCVUGEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO6S2/c1-10(2)19(13-7-12-9-16(19)27-17(12)13)26-15-8-11(3-4-14(15)20)18(21)25-5-6-28(22,23)24/h3-4,8,12-13,16-17H,1,5-7,9H2,2H3,(H,22,23,24).
What are the key properties of 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid?
2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid has a molecular weight of 428.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 177112061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).