methyl 3-(benzenesulfonyl)-4-hydroxy-4-phenylbutanoate

C17H18O5S — CID 134872548

IUPACmethyl 3-(benzenesulfonyl)-4-hydroxy-4-phenylbutanoate
SMILESCOC(=O)CC(C(O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O5S/c1-22-16(18)12-15(17(19)13-8-4-2-5-9-13)23(20,21)14-10-6-3-7-11-14/h2-11,15,17,19H,12H2,1H3
InChIKeyZPSWWVZOXFPMTH-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.13
Rot. Bonds6

About methyl 3-(benzenesulfonyl)-4-hydroxy-4-phenylbutanoate

methyl 3-(benzenesulfonyl)-4-hydroxy-4-phenylbutanoate (PubChem CID 134872548) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)-4-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyl)-4-hydroxy-4-phenylbutanoate
PubChem CID134872548
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Namemethyl 3-(benzenesulfonyl)-4-hydroxy-4-phenylbutanoate
SMILESCOC(=O)CC(C(O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O5S/c1-22-16(18)12-15(17(19)13-8-4-2-5-9-13)23(20,21)14-10-6-3-7-11-14/h2-11,15,17,19H,12H2,1H3
InChIKeyZPSWWVZOXFPMTH-UHFFFAOYSA-N
XLogP2.13
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-(hydroxymethyl)phenyl)-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one
CID 56680050
sodium (4R,5S)-6-hydroxy-5-(4-methylsulfonylphenyl)-4-phenylhexanoate
CID 44323818
Rofecoxib-threo-3,4-dihydrohydroxy acid
CID 44323831
ROFECOXIB_met005
CID 74995008
2-(1-(Phenylsulfonyl)propyl)benzoic acid
CID 5232708
(E)-4-(benzenesulfonyl)-1-phenylbut-3-en-1-ol
CID 13446897
6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 11583709
Ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate
CID 11676924
3-[1-(4-Fluorophenyl)-1-hydroxy-1-(4-methanesulfonylphenyl)methyl]dihydrofuran-2-one
CID 15383994
5-(4-Fluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid
CID 90811786
5-(3,4-Difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid
CID 90981528
4-(4-Fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid
CID 91385077

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonyl)-4-hydroxy-4-phenylbutanoate?
The IUPAC name of methyl 3-(benzenesulfonyl)-4-hydroxy-4-phenylbutanoate (CID 134872548) is methyl 3-(benzenesulfonyl)-4-hydroxy-4-phenylbutanoate.
What is the SMILES notation for methyl 3-(benzenesulfonyl)-4-hydroxy-4-phenylbutanoate?
The canonical SMILES for methyl 3-(benzenesulfonyl)-4-hydroxy-4-phenylbutanoate is COC(=O)CC(C(O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-(benzenesulfonyl)-4-hydroxy-4-phenylbutanoate?
The InChIKey is ZPSWWVZOXFPMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-22-16(18)12-15(17(19)13-8-4-2-5-9-13)23(20,21)14-10-6-3-7-11-14/h2-11,15,17,19H,12H2,1H3.
What are the key properties of methyl 3-(benzenesulfonyl)-4-hydroxy-4-phenylbutanoate?
methyl 3-(benzenesulfonyl)-4-hydroxy-4-phenylbutanoate has a molecular weight of 334.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyl)-4-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 134872548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).