3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid

C17H18O7S — CID 59404949

IUPAC3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
SMILESC[C@@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1
InChIInChI=1S/C17H18O7S/c1-11(10-18)23-14-7-12(17(19)20)8-15(9-14)24-13-3-5-16(6-4-13)25(2,21)22/h3-9,11,18H,10H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyMEPFPGNXRBVYBF-NSHDSACASA-N
MW366.39 g/mol
LogP2.34
Rot. Bonds7

About 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid

3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid (PubChem CID 59404949) has the molecular formula C17H18O7S and a molecular weight of 366.39 g/mol. Its IUPAC name is 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid.

Molecular Properties

Compound Name3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
PubChem CID59404949
Molecular FormulaC17H18O7S
Molecular Weight366.39 g/mol
Exact Mass366.08
IUPAC Name3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
SMILESC[C@@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1
InChIInChI=1S/C17H18O7S/c1-11(10-18)23-14-7-12(17(19)20)8-15(9-14)24-13-3-5-16(6-4-13)25(2,21)22/h3-9,11,18H,10H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyMEPFPGNXRBVYBF-NSHDSACASA-N
XLogP2.34
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59649435
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide
CID 23093083
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,2,5-thiadiazol-3-yl)benzamide
CID 59811571
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzamide
CID 10343697
3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 23093006
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
CID 11510975
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 11719585
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 23093084
(2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol
CID 143151989
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline
CID 59627783

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid?
The IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid (CID 59404949) is 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid.
What is the SMILES notation for 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid?
The canonical SMILES for 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid is C[C@@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1.
What is the InChIKey of 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid?
The InChIKey is MEPFPGNXRBVYBF-NSHDSACASA-N. The full InChI is InChI=1S/C17H18O7S/c1-11(10-18)23-14-7-12(17(19)20)8-15(9-14)24-13-3-5-16(6-4-13)25(2,21)22/h3-9,11,18H,10H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid?
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid has a molecular weight of 366.39 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid is sourced from PubChem (CID 59404949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).