4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonic acid

C25H25FO6S — CID 177111903

IUPAC4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonic acid
SMILESCC(C)C1(Oc2cc(C(=O)Oc3ccc(S(=O)(=O)O)c4ccccc34)ccc2F)CCCC1
InChIInChI=1S/C25H25FO6S/c1-16(2)25(13-5-6-14-25)32-22-15-17(9-10-20(22)26)24(27)31-21-11-12-23(33(28,29)30)19-8-4-3-7-18(19)21/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3,(H,28,29,30)
InChIKeyWBRQQGZIDFUBND-UHFFFAOYSA-N
MW472.53 g/mol
LogP5.79
Rot. Bonds6

About 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonic acid

4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonic acid (PubChem CID 177111903) has the molecular formula C25H25FO6S and a molecular weight of 472.53 g/mol. Its IUPAC name is 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonic acid
PubChem CID177111903
Molecular FormulaC25H25FO6S
Molecular Weight472.53 g/mol
Exact Mass472.14
IUPAC Name4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonic acid
SMILESCC(C)C1(Oc2cc(C(=O)Oc3ccc(S(=O)(=O)O)c4ccccc34)ccc2F)CCCC1
InChIInChI=1S/C25H25FO6S/c1-16(2)25(13-5-6-14-25)32-22-15-17(9-10-20(22)26)24(27)31-21-11-12-23(33(28,29)30)19-8-4-3-7-18(19)21/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3,(H,28,29,30)
InChIKeyWBRQQGZIDFUBND-UHFFFAOYSA-N
XLogP5.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-Methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688726
[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688734
2,3,5,6,7,8-Hexafluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate
CID 176596809
2,3-Difluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate
CID 176604641
2,3-Difluoro-4-(2,3,5-triiodobenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate
CID 176605116
4-[4-Fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxynaphthalene-1-sulfonate
CID 177111112
5-Methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate
CID 177111209
4-[4-Fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate
CID 177111329
2-[4-Fluoro-3-(2-naphthalen-1-ylpropan-2-yloxy)benzoyl]oxyethanesulfonate
CID 177111537
4-[6-[(2-Ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate
CID 177111687
4-[7-(1-Ethylcyclopentyl)oxy-6-fluoronaphthalene-2-carbonyl]oxynaphthalene-2-sulfonate
CID 177111720
2-[4-Fluoro-3-(1-naphthalen-1-ylcyclopentyl)oxybenzoyl]oxyethanesulfonate
CID 177111879

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonic acid?
The IUPAC name of 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonic acid (CID 177111903) is 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonic acid?
The canonical SMILES for 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonic acid is CC(C)C1(Oc2cc(C(=O)Oc3ccc(S(=O)(=O)O)c4ccccc34)ccc2F)CCCC1.
What is the InChIKey of 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonic acid?
The InChIKey is WBRQQGZIDFUBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO6S/c1-16(2)25(13-5-6-14-25)32-22-15-17(9-10-20(22)26)24(27)31-21-11-12-23(33(28,29)30)19-8-4-3-7-18(19)21/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonic acid?
4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonic acid has a molecular weight of 472.53 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 177111903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).