2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonic acid

C22H29FO7S — CID 177111585

IUPAC2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonic acid
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C22H29FO7S/c1-22(2,29-19-12-14-10-17(19)16-5-3-4-15(14)16)30-20-11-13(6-7-18(20)23)21(24)28-8-9-31(25,26)27/h6-7,11,14-17,19H,3-5,8-10,12H2,1-2H3,(H,25,26,27)
InChIKeyPBJURBNUHKCDSP-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.83
Rot. Bonds8

About 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonic acid

2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonic acid (PubChem CID 177111585) has the molecular formula C22H29FO7S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonic acid
PubChem CID177111585
Molecular FormulaC22H29FO7S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC Name2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonic acid
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C22H29FO7S/c1-22(2,29-19-12-14-10-17(19)16-5-3-4-15(14)16)30-20-11-13(6-7-18(20)23)21(24)28-8-9-31(25,26)27/h6-7,11,14-17,19H,3-5,8-10,12H2,1-2H3,(H,25,26,27)
InChIKeyPBJURBNUHKCDSP-UHFFFAOYSA-N
XLogP3.83
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonic acid (CID 177111585) is 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonic acid is CC(C)(Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1F)OC1CC2CC1C1CCCC21.
What is the InChIKey of 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonic acid?
The InChIKey is PBJURBNUHKCDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FO7S/c1-22(2,29-19-12-14-10-17(19)16-5-3-4-15(14)16)30-20-11-13(6-7-18(20)23)21(24)28-8-9-31(25,26)27/h6-7,11,14-17,19H,3-5,8-10,12H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonic acid?
2-[4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonic acid has a molecular weight of 456.53 g/mol, XLogP of 3.83, 8 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-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 177111585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).