methyl 4-(4-fluorophenyl)sulfonyloxane-4-carboxylate

C13H15FO5S — CID 11681015

IUPACmethyl 4-(4-fluorophenyl)sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C13H15FO5S/c1-18-12(15)13(6-8-19-9-7-13)20(16,17)11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3
InChIKeyAPAOKBGRCOUICN-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.32
Rot. Bonds3

About methyl 4-(4-fluorophenyl)sulfonyloxane-4-carboxylate

methyl 4-(4-fluorophenyl)sulfonyloxane-4-carboxylate (PubChem CID 11681015) has the molecular formula C13H15FO5S and a molecular weight of 302.32 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)sulfonyloxane-4-carboxylate
PubChem CID11681015
Molecular FormulaC13H15FO5S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Namemethyl 4-(4-fluorophenyl)sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C13H15FO5S/c1-18-12(15)13(6-8-19-9-7-13)20(16,17)11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3
InChIKeyAPAOKBGRCOUICN-UHFFFAOYSA-N
XLogP1.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
Ethyl 2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 135063084
(1R,5S)-1-(Phenylsulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 11096656
Ethyl 3-(4-fluorobenzenesulfonyl)propanoate
CID 43243101
4-(Benzenesulfonyl)oxane-4-carboxylic acid
CID 43519389
cis-ethyl (1S,2S)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 101902638
trans-ethyl (1S,2R)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 101902640
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 102590881
cis-ethyl (1R,2R)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013127
cis-ethyl (1R,2R)-2-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013128
trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013129

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)sulfonyloxane-4-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)sulfonyloxane-4-carboxylate (CID 11681015) is methyl 4-(4-fluorophenyl)sulfonyloxane-4-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)sulfonyloxane-4-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)sulfonyloxane-4-carboxylate is COC(=O)C1(S(=O)(=O)c2ccc(F)cc2)CCOCC1.
What is the InChIKey of methyl 4-(4-fluorophenyl)sulfonyloxane-4-carboxylate?
The InChIKey is APAOKBGRCOUICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO5S/c1-18-12(15)13(6-8-19-9-7-13)20(16,17)11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3.
What are the key properties of methyl 4-(4-fluorophenyl)sulfonyloxane-4-carboxylate?
methyl 4-(4-fluorophenyl)sulfonyloxane-4-carboxylate has a molecular weight of 302.32 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)sulfonyloxane-4-carboxylate is sourced from PubChem (CID 11681015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).