methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate

C14H17FO4S — CID 134203546

IUPACmethyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate
SMILESCOC(=O)C1(C)CCCC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H17FO4S/c1-14(13(16)19-2)9-3-4-12(14)20(17,18)11-7-5-10(15)6-8-11/h5-8,12H,3-4,9H2,1-2H3
InChIKeyKVXXATDJYMOHLQ-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.33
Rot. Bonds3

About methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate

methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate (PubChem CID 134203546) has the molecular formula C14H17FO4S and a molecular weight of 300.35 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate
PubChem CID134203546
Molecular FormulaC14H17FO4S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Namemethyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate
SMILESCOC(=O)C1(C)CCCC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H17FO4S/c1-14(13(16)19-2)9-3-4-12(14)20(17,18)11-7-5-10(15)6-8-11/h5-8,12H,3-4,9H2,1-2H3
InChIKeyKVXXATDJYMOHLQ-UHFFFAOYSA-N
XLogP2.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate (CID 134203546) is methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate is COC(=O)C1(C)CCCC1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate?
The InChIKey is KVXXATDJYMOHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4S/c1-14(13(16)19-2)9-3-4-12(14)20(17,18)11-7-5-10(15)6-8-11/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate?
methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate has a molecular weight of 300.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 134203546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).