2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C20H30O7S — CID 11811740

IUPAC2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCc1ccc(S(=O)(=O)CCOC(=O)CC[C@@H]2OC(C)(C)O[C@H]2C[C@@H](C)O)cc1
InChIInChI=1S/C20H30O7S/c1-14-5-7-16(8-6-14)28(23,24)12-11-25-19(22)10-9-17-18(13-15(2)21)27-20(3,4)26-17/h5-8,15,17-18,21H,9-13H2,1-4H3/t15-,17+,18+/m1/s1
InChIKeyHCBKVDGOUBJTQK-NJAFHUGGSA-N
MW414.52 g/mol
LogP2.38
Rot. Bonds9

About 2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 11811740) has the molecular formula C20H30O7S and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID11811740
Molecular FormulaC20H30O7S
Molecular Weight414.52 g/mol
Exact Mass414.17
IUPAC Name2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCc1ccc(S(=O)(=O)CCOC(=O)CC[C@@H]2OC(C)(C)O[C@H]2C[C@@H](C)O)cc1
InChIInChI=1S/C20H30O7S/c1-14-5-7-16(8-6-14)28(23,24)12-11-25-19(22)10-9-17-18(13-15(2)21)27-20(3,4)26-17/h5-8,15,17-18,21H,9-13H2,1-4H3/t15-,17+,18+/m1/s1
InChIKeyHCBKVDGOUBJTQK-NJAFHUGGSA-N
XLogP2.38
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
CID 10319499
ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate
CID 132528216
(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 134870729
methyl (4R)-4-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate
CID 134916364
ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
CID 134971478
methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate
CID 134981921
tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate
CID 134990495
methyl (3R)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 139090940
methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate
CID 10765081

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of 2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 11811740) is 2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is Cc1ccc(S(=O)(=O)CCOC(=O)CC[C@@H]2OC(C)(C)O[C@H]2C[C@@H](C)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is HCBKVDGOUBJTQK-NJAFHUGGSA-N. The full InChI is InChI=1S/C20H30O7S/c1-14-5-7-16(8-6-14)28(23,24)12-11-25-19(22)10-9-17-18(13-15(2)21)27-20(3,4)26-17/h5-8,15,17-18,21H,9-13H2,1-4H3/t15-,17+,18+/m1/s1.
What are the key properties of 2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 414.52 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 11811740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).