5-ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one

C15H16F4O4S — CID 139700296

IUPAC5-ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
SMILESCCC1OC(=O)C(F)(C(F)(F)F)C1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H16F4O4S/c1-3-12-11(14(16,13(20)23-12)15(17,18)19)8-24(21,22)10-6-4-9(2)5-7-10/h4-7,11-12H,3,8H2,1-2H3
InChIKeyMGRPZQLKDABNPS-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.99
Rot. Bonds4

About 5-ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one

5-ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one (PubChem CID 139700296) has the molecular formula C15H16F4O4S and a molecular weight of 368.35 g/mol. Its IUPAC name is 5-ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one.

Molecular Properties

Compound Name5-ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
PubChem CID139700296
Molecular FormulaC15H16F4O4S
Molecular Weight368.35 g/mol
Exact Mass368.07
IUPAC Name5-ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
SMILESCCC1OC(=O)C(F)(C(F)(F)F)C1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H16F4O4S/c1-3-12-11(14(16,13(20)23-12)15(17,18)19)8-24(21,22)10-6-4-9(2)5-7-10/h4-7,11-12H,3,8H2,1-2H3
InChIKeyMGRPZQLKDABNPS-UHFFFAOYSA-N
XLogP2.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
(r,s)-5-p-Tolylsulfanylmethyl-dihydro-furan-2-one
CID 13800925
Ethyl 2-((4-methylphenyl)sulfonyl)cyclopentanecarboxylate
CID 382191
Jxvgzykzvwoheq-kolcdficsa-
CID 10881933
(4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10934699
(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid
CID 10937284
(4S,5R)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10967764

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one?
The IUPAC name of 5-ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one (CID 139700296) is 5-ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one.
What is the SMILES notation for 5-ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one?
The canonical SMILES for 5-ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one is CCC1OC(=O)C(F)(C(F)(F)F)C1CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one?
The InChIKey is MGRPZQLKDABNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4O4S/c1-3-12-11(14(16,13(20)23-12)15(17,18)19)8-24(21,22)10-6-4-9(2)5-7-10/h4-7,11-12H,3,8H2,1-2H3.
What are the key properties of 5-ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one?
5-ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one has a molecular weight of 368.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one is sourced from PubChem (CID 139700296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).