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

C25H24FO6S- — CID 177111902

IUPAC4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonate
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)/p-1
InChIKeyWBRQQGZIDFUBND-UHFFFAOYSA-M
MW471.53 g/mol
LogP5.45
Rot. Bonds6

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

4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonate (PubChem CID 177111902) has the molecular formula C25H24FO6S- and a molecular weight of 471.53 g/mol. Its IUPAC name is 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonate.

Molecular Properties

Compound Name4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonate
PubChem CID177111902
Molecular FormulaC25H24FO6S-
Molecular Weight471.53 g/mol
Exact Mass471.13
IUPAC Name4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonate
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)/p-1
InChIKeyWBRQQGZIDFUBND-UHFFFAOYSA-M
XLogP5.45
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
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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Related Compounds

2-Naphthyl 2-[(4-fluorophenyl)sulfonyloxy]benzoate
CID 4646400
[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
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-benzoyloxy-1,1,3,3,3-pentafluoro-propane-1-sulfonate
CID 86664297
4-(7-Fluoro-3-formyl-2-methylnaphthalen-1-yl)oxybenzenesulfinate
CID 89066450
[1,1,1,3,3-Pentafluoro-3-[1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate
CID 140272256
2-Benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 157189636
2,3,5,6,7,8-Hexafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonate
CID 176596807
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
5-Methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate
CID 176879396

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonate?
The IUPAC name of 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonate (CID 177111902) is 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonate.
What is the SMILES notation for 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonate?
The canonical SMILES for 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonate 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-sulfonate?
The InChIKey is WBRQQGZIDFUBND-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonate?
4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonate has a molecular weight of 471.53 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxynaphthalene-1-sulfonate is sourced from PubChem (CID 177111902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).