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

C26H24F3O7S- — CID 177111898

IUPAC4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonate
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)/p-1
InChIKeyXGKRZVJFYSOBQN-UHFFFAOYSA-M
MW537.53 g/mol
LogP6.21
Rot. Bonds7

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

4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonate (PubChem CID 177111898) has the molecular formula C26H24F3O7S- and a molecular weight of 537.53 g/mol. Its IUPAC name is 4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonate.

Molecular Properties

Compound Name4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonate
PubChem CID177111898
Molecular FormulaC26H24F3O7S-
Molecular Weight537.53 g/mol
Exact Mass537.12
IUPAC Name4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonate
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)/p-1
InChIKeyXGKRZVJFYSOBQN-UHFFFAOYSA-M
XLogP6.21
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-sulfonate?
The IUPAC name of 4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonate (CID 177111898) is 4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonate.
What is the SMILES notation for 4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonate?
The canonical SMILES for 4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonate 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-sulfonate?
The InChIKey is XGKRZVJFYSOBQN-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonate?
4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonate has a molecular weight of 537.53 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonate is sourced from PubChem (CID 177111898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).