(3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one

C14H14F4O4S — CID 11068199

IUPAC(3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
SMILESCc1ccc(S(=O)(=O)C[C@H]2[C@H](C)OC(=O)[C@@]2(F)C(F)(F)F)cc1
InChIInChI=1S/C14H14F4O4S/c1-8-3-5-10(6-4-8)23(20,21)7-11-9(2)22-12(19)13(11,15)14(16,17)18/h3-6,9,11H,7H2,1-2H3/t9-,11-,13+/m0/s1
InChIKeyYSICUQJGYZMSFI-XHVZSJERSA-N
MW354.32 g/mol
LogP2.60
Rot. Bonds3

About (3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one

(3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one (PubChem CID 11068199) has the molecular formula C14H14F4O4S and a molecular weight of 354.32 g/mol. Its IUPAC name is (3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
PubChem CID11068199
Molecular FormulaC14H14F4O4S
Molecular Weight354.32 g/mol
Exact Mass354.05
IUPAC Name(3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
SMILESCc1ccc(S(=O)(=O)C[C@H]2[C@H](C)OC(=O)[C@@]2(F)C(F)(F)F)cc1
InChIInChI=1S/C14H14F4O4S/c1-8-3-5-10(6-4-8)23(20,21)7-11-9(2)22-12(19)13(11,15)14(16,17)18/h3-6,9,11H,7H2,1-2H3/t9-,11-,13+/m0/s1
InChIKeyYSICUQJGYZMSFI-XHVZSJERSA-N
XLogP2.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
Methyl 3-((4-trifluoromethylphenyl)sulfonyl)propanoate
CID 106584531
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 (3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one?
The IUPAC name of (3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one (CID 11068199) is (3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one.
What is the SMILES notation for (3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one?
The canonical SMILES for (3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one is Cc1ccc(S(=O)(=O)C[C@H]2[C@H](C)OC(=O)[C@@]2(F)C(F)(F)F)cc1.
What is the InChIKey of (3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one?
The InChIKey is YSICUQJGYZMSFI-XHVZSJERSA-N. The full InChI is InChI=1S/C14H14F4O4S/c1-8-3-5-10(6-4-8)23(20,21)7-11-9(2)22-12(19)13(11,15)14(16,17)18/h3-6,9,11H,7H2,1-2H3/t9-,11-,13+/m0/s1.
What are the key properties of (3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one?
(3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one has a molecular weight of 354.32 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one is sourced from PubChem (CID 11068199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).