4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid

C25H35FO7S — CID 177111662

IUPAC4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid
SMILESCC(C)C(Oc1cc(C(=O)OCCCCS(=O)(=O)O)ccc1F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C25H35FO7S/c1-15(2)25(32-22-14-17-12-20(22)19-7-5-6-18(17)19)33-23-13-16(8-9-21(23)26)24(27)31-10-3-4-11-34(28,29)30/h8-9,13,15,17-20,22,25H,3-7,10-12,14H2,1-2H3,(H,28,29,30)
InChIKeyCDEFZDQNLRCBNY-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.85
Rot. Bonds11

About 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid

4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid (PubChem CID 177111662) has the molecular formula C25H35FO7S and a molecular weight of 498.61 g/mol. Its IUPAC name is 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid
PubChem CID177111662
Molecular FormulaC25H35FO7S
Molecular Weight498.61 g/mol
Exact Mass498.21
IUPAC Name4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid
SMILESCC(C)C(Oc1cc(C(=O)OCCCCS(=O)(=O)O)ccc1F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C25H35FO7S/c1-15(2)25(32-22-14-17-12-20(22)19-7-5-6-18(17)19)33-23-13-16(8-9-21(23)26)24(27)31-10-3-4-11-34(28,29)30/h8-9,13,15,17-20,22,25H,3-7,10-12,14H2,1-2H3,(H,28,29,30)
InChIKeyCDEFZDQNLRCBNY-UHFFFAOYSA-N
XLogP4.85
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid?
The IUPAC name of 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid (CID 177111662) is 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid.
What is the SMILES notation for 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid?
The canonical SMILES for 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid is CC(C)C(Oc1cc(C(=O)OCCCCS(=O)(=O)O)ccc1F)OC1CC2CC1C1CCCC21.
What is the InChIKey of 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid?
The InChIKey is CDEFZDQNLRCBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FO7S/c1-15(2)25(32-22-14-17-12-20(22)19-7-5-6-18(17)19)33-23-13-16(8-9-21(23)26)24(27)31-10-3-4-11-34(28,29)30/h8-9,13,15,17-20,22,25H,3-7,10-12,14H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid?
4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid has a molecular weight of 498.61 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid is sourced from PubChem (CID 177111662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).