methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate

C19H22O6S — CID 58133645

IUPACmethyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
SMILESCC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H22O6S/c1-5-13(2)24-16-10-14(19(20)23-3)11-17(12-16)25-15-6-8-18(9-7-15)26(4,21)22/h6-13H,5H2,1-4H3/t13-/m0/s1
InChIKeyZYCYKIWJIHAFJJ-ZDUSSCGKSA-N
MW378.45 g/mol
LogP3.85
Rot. Bonds7

About methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate

methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate (PubChem CID 58133645) has the molecular formula C19H22O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
PubChem CID58133645
Molecular FormulaC19H22O6S
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Namemethyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
SMILESCC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H22O6S/c1-5-13(2)24-16-10-14(19(20)23-3)11-17(12-16)25-15-6-8-18(9-7-15)26(4,21)22/h6-13H,5H2,1-4H3/t13-/m0/s1
InChIKeyZYCYKIWJIHAFJJ-ZDUSSCGKSA-N
XLogP3.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate with MolForge

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Related Compounds

methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate
CID 122417383
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate
CID 160639530
methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate
CID 152638634
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
methyl 3-benzoyloxy-5-butan-2-yloxybenzoate
CID 91026073
methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
CID 59475115
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline
CID 59627783
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 59404920
3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid
CID 66969772

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate?
The IUPAC name of methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate (CID 58133645) is methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate.
What is the SMILES notation for methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate?
The canonical SMILES for methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate is CC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate?
The InChIKey is ZYCYKIWJIHAFJJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22O6S/c1-5-13(2)24-16-10-14(19(20)23-3)11-17(12-16)25-15-6-8-18(9-7-15)26(4,21)22/h6-13H,5H2,1-4H3/t13-/m0/s1.
What are the key properties of methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate?
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate has a molecular weight of 378.45 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate is sourced from PubChem (CID 58133645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).