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

C25H34FO7S- — CID 177111661

IUPAC4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate
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)/p-1
InChIKeyCDEFZDQNLRCBNY-UHFFFAOYSA-M
MW497.61 g/mol
LogP4.51
Rot. Bonds11

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

4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate (PubChem CID 177111661) has the molecular formula C25H34FO7S- and a molecular weight of 497.61 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-sulfonate.

Molecular Properties

Compound Name4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate
PubChem CID177111661
Molecular FormulaC25H34FO7S-
Molecular Weight497.61 g/mol
Exact Mass497.20
IUPAC Name4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate
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)/p-1
InChIKeyCDEFZDQNLRCBNY-UHFFFAOYSA-M
XLogP4.51
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate
CID 177112300
2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate
CID 177111700
1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid
CID 171598031
2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate
CID 177111905
2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111071
2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]carbonylbenzoyl]oxypentanoate
CID 156684893
1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene
CID 89476064
[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate
CID 59204150
2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177111171
2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate
CID 177111077
2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate
CID 177112268
3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
CID 63191963

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-sulfonate?
The IUPAC name of 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate (CID 177111661) is 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate.
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-sulfonate?
The canonical SMILES for 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate 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-sulfonate?
The InChIKey is CDEFZDQNLRCBNY-UHFFFAOYSA-M. 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)/p-1.
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-sulfonate?
4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate has a molecular weight of 497.61 g/mol, XLogP of 4.51, 11 rotatable bonds, 0 hydrogen bond donors, and 7 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-sulfonate is sourced from PubChem (CID 177111661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).