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

C16H18F4O4S — CID 139700295

IUPAC3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-5-propan-2-yl-3-(trifluoromethyl)oxolan-2-one
SMILESCc1ccc(S(=O)(=O)CC2C(C(C)C)OC(=O)C2(F)C(F)(F)F)cc1
InChIInChI=1S/C16H18F4O4S/c1-9(2)13-12(15(17,14(21)24-13)16(18,19)20)8-25(22,23)11-6-4-10(3)5-7-11/h4-7,9,12-13H,8H2,1-3H3
InChIKeyBEDCATZXMKJZGB-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.24
Rot. Bonds4

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

3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-5-propan-2-yl-3-(trifluoromethyl)oxolan-2-one (PubChem CID 139700295) has the molecular formula C16H18F4O4S and a molecular weight of 382.38 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-5-propan-2-yl-3-(trifluoromethyl)oxolan-2-one.

Molecular Properties

Compound Name3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-5-propan-2-yl-3-(trifluoromethyl)oxolan-2-one
PubChem CID139700295
Molecular FormulaC16H18F4O4S
Molecular Weight382.38 g/mol
Exact Mass382.09
IUPAC Name3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-5-propan-2-yl-3-(trifluoromethyl)oxolan-2-one
SMILESCc1ccc(S(=O)(=O)CC2C(C(C)C)OC(=O)C2(F)C(F)(F)F)cc1
InChIInChI=1S/C16H18F4O4S/c1-9(2)13-12(15(17,14(21)24-13)16(18,19)20)8-25(22,23)11-6-4-10(3)5-7-11/h4-7,9,12-13H,8H2,1-3H3
InChIKeyBEDCATZXMKJZGB-UHFFFAOYSA-N
XLogP3.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.24
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
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
(4R,5S)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
CID 11045625

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-5-propan-2-yl-3-(trifluoromethyl)oxolan-2-one?
The IUPAC name of 3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-5-propan-2-yl-3-(trifluoromethyl)oxolan-2-one (CID 139700295) is 3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-5-propan-2-yl-3-(trifluoromethyl)oxolan-2-one.
What is the SMILES notation for 3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-5-propan-2-yl-3-(trifluoromethyl)oxolan-2-one?
The canonical SMILES for 3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-5-propan-2-yl-3-(trifluoromethyl)oxolan-2-one is Cc1ccc(S(=O)(=O)CC2C(C(C)C)OC(=O)C2(F)C(F)(F)F)cc1.
What is the InChIKey of 3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-5-propan-2-yl-3-(trifluoromethyl)oxolan-2-one?
The InChIKey is BEDCATZXMKJZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4O4S/c1-9(2)13-12(15(17,14(21)24-13)16(18,19)20)8-25(22,23)11-6-4-10(3)5-7-11/h4-7,9,12-13H,8H2,1-3H3.
What are the key properties of 3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-5-propan-2-yl-3-(trifluoromethyl)oxolan-2-one?
3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-5-propan-2-yl-3-(trifluoromethyl)oxolan-2-one has a molecular weight of 382.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-5-propan-2-yl-3-(trifluoromethyl)oxolan-2-one is sourced from PubChem (CID 139700295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).