[(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol

C17H18O5S — CID 135021978

IUPAC[(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
SMILESCS(=O)(=O)c1ccc([C@H]2OC(c3ccccc3)O[C@H]2CO)cc1
InChIInChI=1S/C17H18O5S/c1-23(19,20)14-9-7-12(8-10-14)16-15(11-18)21-17(22-16)13-5-3-2-4-6-13/h2-10,15-18H,11H2,1H3/t15-,16+,17?/m0/s1
InChIKeySREPXFOLGUXACU-RTKIROINSA-N
MW334.39 g/mol
LogP2.24
Rot. Bonds4

About [(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol

[(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol (PubChem CID 135021978) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is [(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
PubChem CID135021978
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name[(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
SMILESCS(=O)(=O)c1ccc([C@H]2OC(c3ccccc3)O[C@H]2CO)cc1
InChIInChI=1S/C17H18O5S/c1-23(19,20)14-9-7-12(8-10-14)16-15(11-18)21-17(22-16)13-5-3-2-4-6-13/h2-10,15-18H,11H2,1H3/t15-,16+,17?/m0/s1
InChIKeySREPXFOLGUXACU-RTKIROINSA-N
XLogP2.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

{(7S)-7-ethyl-9-isopropoxy-7-methyl-8-[4-(methylsulfonyl)phenyl]-1,4,6-trioxaspiro[4.4]non-8-en-2-yl}methanol
CID 11661549
5-Hydroxymethyl-2,3-bis-(4-methanesulfonylphenyl)tetrahydrofuran-3-ol
CID 44424016
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol
CID 56665069
(1R,2S)-3-methoxy-1-(4-methylsulfonylphenyl)propane-1,2-diol
CID 56673170
(2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol
CID 56676499
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
(5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol
CID 11190520
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyoctan-3-ol
CID 102270642
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxydodecan-3-ol
CID 135062260

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol (CID 135021978) is [(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol is CS(=O)(=O)c1ccc([C@H]2OC(c3ccccc3)O[C@H]2CO)cc1.
What is the InChIKey of [(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is SREPXFOLGUXACU-RTKIROINSA-N. The full InChI is InChI=1S/C17H18O5S/c1-23(19,20)14-9-7-12(8-10-14)16-15(11-18)21-17(22-16)13-5-3-2-4-6-13/h2-10,15-18H,11H2,1H3/t15-,16+,17?/m0/s1.
What are the key properties of [(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol?
[(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 334.39 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 135021978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).