1-O-(1-ethylcyclopentyl) 3-O-methyl 2-[(4-fluorophenyl)sulfonyloxymethyl]-2-methylpropanedioate

C19H25FO7S — CID 58363800

IUPAC1-O-(1-ethylcyclopentyl) 3-O-methyl 2-[(4-fluorophenyl)sulfonyloxymethyl]-2-methylpropanedioate
SMILESCCC1(OC(=O)C(C)(COS(=O)(=O)c2ccc(F)cc2)C(=O)OC)CCCC1
InChIInChI=1S/C19H25FO7S/c1-4-19(11-5-6-12-19)27-17(22)18(2,16(21)25-3)13-26-28(23,24)15-9-7-14(20)8-10-15/h7-10H,4-6,11-13H2,1-3H3
InChIKeyRXVUASGZXZSBCE-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.98
Rot. Bonds8

About 1-O-(1-ethylcyclopentyl) 3-O-methyl 2-[(4-fluorophenyl)sulfonyloxymethyl]-2-methylpropanedioate

1-O-(1-ethylcyclopentyl) 3-O-methyl 2-[(4-fluorophenyl)sulfonyloxymethyl]-2-methylpropanedioate (PubChem CID 58363800) has the molecular formula C19H25FO7S and a molecular weight of 416.47 g/mol. Its IUPAC name is 1-O-(1-ethylcyclopentyl) 3-O-methyl 2-[(4-fluorophenyl)sulfonyloxymethyl]-2-methylpropanedioate.

Molecular Properties

Compound Name1-O-(1-ethylcyclopentyl) 3-O-methyl 2-[(4-fluorophenyl)sulfonyloxymethyl]-2-methylpropanedioate
PubChem CID58363800
Molecular FormulaC19H25FO7S
Molecular Weight416.47 g/mol
Exact Mass416.13
IUPAC Name1-O-(1-ethylcyclopentyl) 3-O-methyl 2-[(4-fluorophenyl)sulfonyloxymethyl]-2-methylpropanedioate
SMILESCCC1(OC(=O)C(C)(COS(=O)(=O)c2ccc(F)cc2)C(=O)OC)CCCC1
InChIInChI=1S/C19H25FO7S/c1-4-19(11-5-6-12-19)27-17(22)18(2,16(21)25-3)13-26-28(23,24)15-9-7-14(20)8-10-15/h7-10H,4-6,11-13H2,1-3H3
InChIKeyRXVUASGZXZSBCE-UHFFFAOYSA-N
XLogP2.98
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1-ethylcyclopentyl) 3-O-methyl 2-[(4-fluorophenyl)sulfonyloxymethyl]-2-methylpropanedioate?
The IUPAC name of 1-O-(1-ethylcyclopentyl) 3-O-methyl 2-[(4-fluorophenyl)sulfonyloxymethyl]-2-methylpropanedioate (CID 58363800) is 1-O-(1-ethylcyclopentyl) 3-O-methyl 2-[(4-fluorophenyl)sulfonyloxymethyl]-2-methylpropanedioate.
What is the SMILES notation for 1-O-(1-ethylcyclopentyl) 3-O-methyl 2-[(4-fluorophenyl)sulfonyloxymethyl]-2-methylpropanedioate?
The canonical SMILES for 1-O-(1-ethylcyclopentyl) 3-O-methyl 2-[(4-fluorophenyl)sulfonyloxymethyl]-2-methylpropanedioate is CCC1(OC(=O)C(C)(COS(=O)(=O)c2ccc(F)cc2)C(=O)OC)CCCC1.
What is the InChIKey of 1-O-(1-ethylcyclopentyl) 3-O-methyl 2-[(4-fluorophenyl)sulfonyloxymethyl]-2-methylpropanedioate?
The InChIKey is RXVUASGZXZSBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FO7S/c1-4-19(11-5-6-12-19)27-17(22)18(2,16(21)25-3)13-26-28(23,24)15-9-7-14(20)8-10-15/h7-10H,4-6,11-13H2,1-3H3.
What are the key properties of 1-O-(1-ethylcyclopentyl) 3-O-methyl 2-[(4-fluorophenyl)sulfonyloxymethyl]-2-methylpropanedioate?
1-O-(1-ethylcyclopentyl) 3-O-methyl 2-[(4-fluorophenyl)sulfonyloxymethyl]-2-methylpropanedioate has a molecular weight of 416.47 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-ethylcyclopentyl) 3-O-methyl 2-[(4-fluorophenyl)sulfonyloxymethyl]-2-methylpropanedioate is sourced from PubChem (CID 58363800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).