4-[7-(1-ethylcyclopentyl)oxy-6-fluoronaphthalene-2-carbonyl]oxynaphthalene-2-sulfonate

C28H24FO6S- — CID 177111720

IUPAC4-[7-(1-ethylcyclopentyl)oxy-6-fluoronaphthalene-2-carbonyl]oxynaphthalene-2-sulfonate
SMILESCCC1(Oc2cc3cc(C(=O)Oc4cc(S(=O)(=O)[O-])cc5ccccc45)ccc3cc2F)CCCC1
InChIInChI=1S/C28H25FO6S/c1-2-28(11-5-6-12-28)35-26-16-21-13-20(10-9-18(21)15-24(26)29)27(30)34-25-17-22(36(31,32)33)14-19-7-3-4-8-23(19)25/h3-4,7-10,13-17H,2,5-6,11-12H2,1H3,(H,31,32,33)/p-1
InChIKeyUNDKZEBYNLMTHC-UHFFFAOYSA-M
MW507.56 g/mol
LogP6.36
Rot. Bonds6

About 4-[7-(1-ethylcyclopentyl)oxy-6-fluoronaphthalene-2-carbonyl]oxynaphthalene-2-sulfonate

4-[7-(1-ethylcyclopentyl)oxy-6-fluoronaphthalene-2-carbonyl]oxynaphthalene-2-sulfonate (PubChem CID 177111720) has the molecular formula C28H24FO6S- and a molecular weight of 507.56 g/mol. Its IUPAC name is 4-[7-(1-ethylcyclopentyl)oxy-6-fluoronaphthalene-2-carbonyl]oxynaphthalene-2-sulfonate.

Molecular Properties

Compound Name4-[7-(1-ethylcyclopentyl)oxy-6-fluoronaphthalene-2-carbonyl]oxynaphthalene-2-sulfonate
PubChem CID177111720
Molecular FormulaC28H24FO6S-
Molecular Weight507.56 g/mol
Exact Mass507.13
IUPAC Name4-[7-(1-ethylcyclopentyl)oxy-6-fluoronaphthalene-2-carbonyl]oxynaphthalene-2-sulfonate
SMILESCCC1(Oc2cc3cc(C(=O)Oc4cc(S(=O)(=O)[O-])cc5ccccc45)ccc3cc2F)CCCC1
InChIInChI=1S/C28H25FO6S/c1-2-28(11-5-6-12-28)35-26-16-21-13-20(10-9-18(21)15-24(26)29)27(30)34-25-17-22(36(31,32)33)14-19-7-3-4-8-23(19)25/h3-4,7-10,13-17H,2,5-6,11-12H2,1H3,(H,31,32,33)/p-1
InChIKeyUNDKZEBYNLMTHC-UHFFFAOYSA-M
XLogP6.36
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 56.36
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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Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-ethylcyclopentyl)oxy-6-fluoronaphthalene-2-carbonyl]oxynaphthalene-2-sulfonate?
The IUPAC name of 4-[7-(1-ethylcyclopentyl)oxy-6-fluoronaphthalene-2-carbonyl]oxynaphthalene-2-sulfonate (CID 177111720) is 4-[7-(1-ethylcyclopentyl)oxy-6-fluoronaphthalene-2-carbonyl]oxynaphthalene-2-sulfonate.
What is the SMILES notation for 4-[7-(1-ethylcyclopentyl)oxy-6-fluoronaphthalene-2-carbonyl]oxynaphthalene-2-sulfonate?
The canonical SMILES for 4-[7-(1-ethylcyclopentyl)oxy-6-fluoronaphthalene-2-carbonyl]oxynaphthalene-2-sulfonate is CCC1(Oc2cc3cc(C(=O)Oc4cc(S(=O)(=O)[O-])cc5ccccc45)ccc3cc2F)CCCC1.
What is the InChIKey of 4-[7-(1-ethylcyclopentyl)oxy-6-fluoronaphthalene-2-carbonyl]oxynaphthalene-2-sulfonate?
The InChIKey is UNDKZEBYNLMTHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25FO6S/c1-2-28(11-5-6-12-28)35-26-16-21-13-20(10-9-18(21)15-24(26)29)27(30)34-25-17-22(36(31,32)33)14-19-7-3-4-8-23(19)25/h3-4,7-10,13-17H,2,5-6,11-12H2,1H3,(H,31,32,33)/p-1.
What are the key properties of 4-[7-(1-ethylcyclopentyl)oxy-6-fluoronaphthalene-2-carbonyl]oxynaphthalene-2-sulfonate?
4-[7-(1-ethylcyclopentyl)oxy-6-fluoronaphthalene-2-carbonyl]oxynaphthalene-2-sulfonate has a molecular weight of 507.56 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-ethylcyclopentyl)oxy-6-fluoronaphthalene-2-carbonyl]oxynaphthalene-2-sulfonate is sourced from PubChem (CID 177111720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).