methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate

C16H22O6S — CID 54363435

IUPACmethyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(S(=O)(=O)CC[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C16H22O6S/c1-16(2)21-11-13(22-16)8-9-23(18,19)14-6-4-12(5-7-14)10-15(17)20-3/h4-7,13H,8-11H2,1-3H3/t13-/m0/s1
InChIKeyUOCBQXXJWDSMQP-ZDUSSCGKSA-N
MW342.41 g/mol
LogP1.72
Rot. Bonds6

About methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate

methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate (PubChem CID 54363435) has the molecular formula C16H22O6S and a molecular weight of 342.41 g/mol. Its IUPAC name is methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate
PubChem CID54363435
Molecular FormulaC16H22O6S
Molecular Weight342.41 g/mol
Exact Mass342.11
IUPAC Namemethyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(S(=O)(=O)CC[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C16H22O6S/c1-16(2)21-11-13(22-16)8-9-23(18,19)14-6-4-12(5-7-14)10-15(17)20-3/h4-7,13H,8-11H2,1-3H3/t13-/m0/s1
InChIKeyUOCBQXXJWDSMQP-ZDUSSCGKSA-N
XLogP1.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate with MolForge

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Related Compounds

3-(4-Fluoro-phenyl)-5-isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472742
5-Ethoxy-3-(4-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472750
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
5-Methoxy-5-methyl-4-(4-(methylsulfonyl)phenyl)-3-phenyl-2-(5H)-furanone
CID 9885138
trans-Dihydrorofecoxib
CID 44323766
(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
Tert-butyl 2-fluoro-2-(4-methylsulfonylphenyl)acetate
CID 176439070
Ethyl 3-(4-methylsulfonylphenyl)propanoate
CID 11849413
Ethyl 4-(methylsulfonyl)phenylacetate
CID 12238955
Dihydro-Rofecoxib
CID 74994976

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate (CID 54363435) is methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate is COC(=O)Cc1ccc(S(=O)(=O)CC[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate?
The InChIKey is UOCBQXXJWDSMQP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22O6S/c1-16(2)21-11-13(22-16)8-9-23(18,19)14-6-4-12(5-7-14)10-15(17)20-3/h4-7,13H,8-11H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate?
methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate has a molecular weight of 342.41 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate is sourced from PubChem (CID 54363435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).