(2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one

C15H19FO5S — CID 162398125

IUPAC(2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@](C)(CS(=O)(=O)c2ccc(F)cc2)O1
InChIInChI=1S/C15H19FO5S/c1-14(2,3)13-20-12(17)15(4,21-13)9-22(18,19)11-7-5-10(16)6-8-11/h5-8,13H,9H2,1-4H3/t13-,15+/m1/s1
InChIKeyFOROMDUPCMEUAK-HIFRSBDPSA-N
MW330.38 g/mol
LogP2.30
Rot. Bonds3

About (2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one

(2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one (PubChem CID 162398125) has the molecular formula C15H19FO5S and a molecular weight of 330.38 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one
PubChem CID162398125
Molecular FormulaC15H19FO5S
Molecular Weight330.38 g/mol
Exact Mass330.09
IUPAC Name(2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@](C)(CS(=O)(=O)c2ccc(F)cc2)O1
InChIInChI=1S/C15H19FO5S/c1-14(2,3)13-20-12(17)15(4,21-13)9-22(18,19)11-7-5-10(16)6-8-11/h5-8,13H,9H2,1-4H3/t13-,15+/m1/s1
InChIKeyFOROMDUPCMEUAK-HIFRSBDPSA-N
XLogP2.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate
CID 23525863
(2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-dioxolan-4-one
CID 68022947
Ethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate
CID 11392138
3-(4-Fluorophenyl)sulfonylpropyl 2-(3-methylbutoxy)propanoate
CID 133591185
3-(4-Fluorophenyl)sulfonylpropyl 2-(oxolan-2-ylmethoxy)propanoate
CID 133593088
3-(4-Fluorophenyl)sulfonylpropyl 2-prop-2-enoxypropanoate
CID 133600108
4-[2-(4-Fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-dioxolane
CID 167762727
5-(Benzenesulfonylmethyl)-1,3-dioxolan-4-one
CID 18984020
2-(Benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 153300994
4-(Benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane
CID 162457023
4-(Benzenesulfonyl)-1,3-dioxolane-2-carbaldehyde
CID 174505558
(4R,5R)-2-(benzenesulfonylmethyl)-4,5-dimethyl-1,3-dioxolane
CID 10923148

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one (CID 162398125) is (2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one is CC(C)(C)[C@@H]1OC(=O)[C@](C)(CS(=O)(=O)c2ccc(F)cc2)O1.
What is the InChIKey of (2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one?
The InChIKey is FOROMDUPCMEUAK-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H19FO5S/c1-14(2,3)13-20-12(17)15(4,21-13)9-22(18,19)11-7-5-10(16)6-8-11/h5-8,13H,9H2,1-4H3/t13-,15+/m1/s1.
What are the key properties of (2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one?
(2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one has a molecular weight of 330.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one is sourced from PubChem (CID 162398125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).