4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid

C26H25F3O7S — CID 177111899

IUPAC4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid
SMILESCC(C)C1(Oc2cc(C(=O)Oc3ccc(S(=O)(=O)O)c4ccccc34)ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C26H25F3O7S/c1-16(2)25(13-5-6-14-25)35-22-15-17(9-10-21(22)36-26(27,28)29)24(30)34-20-11-12-23(37(31,32)33)19-8-4-3-7-18(19)20/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3,(H,31,32,33)
InChIKeyXGKRZVJFYSOBQN-UHFFFAOYSA-N
MW538.54 g/mol
LogP6.55
Rot. Bonds7

About 4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid

4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid (PubChem CID 177111899) has the molecular formula C26H25F3O7S and a molecular weight of 538.54 g/mol. Its IUPAC name is 4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid
PubChem CID177111899
Molecular FormulaC26H25F3O7S
Molecular Weight538.54 g/mol
Exact Mass538.13
IUPAC Name4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid
SMILESCC(C)C1(Oc2cc(C(=O)Oc3ccc(S(=O)(=O)O)c4ccccc34)ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C26H25F3O7S/c1-16(2)25(13-5-6-14-25)35-22-15-17(9-10-21(22)36-26(27,28)29)24(30)34-20-11-12-23(37(31,32)33)19-8-4-3-7-18(19)20/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3,(H,31,32,33)
InChIKeyXGKRZVJFYSOBQN-UHFFFAOYSA-N
XLogP6.55
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid?
The IUPAC name of 4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid (CID 177111899) is 4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid?
The canonical SMILES for 4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid is CC(C)C1(Oc2cc(C(=O)Oc3ccc(S(=O)(=O)O)c4ccccc34)ccc2OC(F)(F)F)CCCC1.
What is the InChIKey of 4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid?
The InChIKey is XGKRZVJFYSOBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O7S/c1-16(2)25(13-5-6-14-25)35-22-15-17(9-10-21(22)36-26(27,28)29)24(30)34-20-11-12-23(37(31,32)33)19-8-4-3-7-18(19)20/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3,(H,31,32,33).
What are the key properties of 4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid?
4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid has a molecular weight of 538.54 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 177111899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).