2-[4-fluoro-3-(1-naphthalen-1-ylcyclopentyl)oxybenzoyl]oxyethanesulfonate

C24H22FO6S- — CID 177111879

IUPAC2-[4-fluoro-3-(1-naphthalen-1-ylcyclopentyl)oxybenzoyl]oxyethanesulfonate
SMILESO=C(OCCS(=O)(=O)[O-])c1ccc(F)c(OC2(c3cccc4ccccc34)CCCC2)c1
InChIInChI=1S/C24H23FO6S/c25-21-11-10-18(23(26)30-14-15-32(27,28)29)16-22(21)31-24(12-3-4-13-24)20-9-5-7-17-6-1-2-8-19(17)20/h1-2,5-11,16H,3-4,12-15H2,(H,27,28,29)/p-1
InChIKeyLZCWIORDDJEQSO-UHFFFAOYSA-M
MW457.50 g/mol
LogP4.53
Rot. Bonds7

About 2-[4-fluoro-3-(1-naphthalen-1-ylcyclopentyl)oxybenzoyl]oxyethanesulfonate

2-[4-fluoro-3-(1-naphthalen-1-ylcyclopentyl)oxybenzoyl]oxyethanesulfonate (PubChem CID 177111879) has the molecular formula C24H22FO6S- and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-[4-fluoro-3-(1-naphthalen-1-ylcyclopentyl)oxybenzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[4-fluoro-3-(1-naphthalen-1-ylcyclopentyl)oxybenzoyl]oxyethanesulfonate
PubChem CID177111879
Molecular FormulaC24H22FO6S-
Molecular Weight457.50 g/mol
Exact Mass457.11
IUPAC Name2-[4-fluoro-3-(1-naphthalen-1-ylcyclopentyl)oxybenzoyl]oxyethanesulfonate
SMILESO=C(OCCS(=O)(=O)[O-])c1ccc(F)c(OC2(c3cccc4ccccc34)CCCC2)c1
InChIInChI=1S/C24H23FO6S/c25-21-11-10-18(23(26)30-14-15-32(27,28)29)16-22(21)31-24(12-3-4-13-24)20-9-5-7-17-6-1-2-8-19(17)20/h1-2,5-11,16H,3-4,12-15H2,(H,27,28,29)/p-1
InChIKeyLZCWIORDDJEQSO-UHFFFAOYSA-M
XLogP4.53
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(1-naphthalen-1-ylcyclopentyl)oxybenzoyl]oxyethanesulfonate?
The IUPAC name of 2-[4-fluoro-3-(1-naphthalen-1-ylcyclopentyl)oxybenzoyl]oxyethanesulfonate (CID 177111879) is 2-[4-fluoro-3-(1-naphthalen-1-ylcyclopentyl)oxybenzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[4-fluoro-3-(1-naphthalen-1-ylcyclopentyl)oxybenzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[4-fluoro-3-(1-naphthalen-1-ylcyclopentyl)oxybenzoyl]oxyethanesulfonate is O=C(OCCS(=O)(=O)[O-])c1ccc(F)c(OC2(c3cccc4ccccc34)CCCC2)c1.
What is the InChIKey of 2-[4-fluoro-3-(1-naphthalen-1-ylcyclopentyl)oxybenzoyl]oxyethanesulfonate?
The InChIKey is LZCWIORDDJEQSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23FO6S/c25-21-11-10-18(23(26)30-14-15-32(27,28)29)16-22(21)31-24(12-3-4-13-24)20-9-5-7-17-6-1-2-8-19(17)20/h1-2,5-11,16H,3-4,12-15H2,(H,27,28,29)/p-1.
What are the key properties of 2-[4-fluoro-3-(1-naphthalen-1-ylcyclopentyl)oxybenzoyl]oxyethanesulfonate?
2-[4-fluoro-3-(1-naphthalen-1-ylcyclopentyl)oxybenzoyl]oxyethanesulfonate has a molecular weight of 457.50 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(1-naphthalen-1-ylcyclopentyl)oxybenzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).