methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate

C18H20O6S — CID 59649315

IUPACmethyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(OC(C)C)c1
InChIInChI=1S/C18H20O6S/c1-12(2)23-15-9-13(18(19)22-3)10-16(11-15)24-14-5-7-17(8-6-14)25(4,20)21/h5-12H,1-4H3
InChIKeyYIRNFTJYDSWBTP-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.46
Rot. Bonds6

About methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate

methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate (PubChem CID 59649315) has the molecular formula C18H20O6S and a molecular weight of 364.42 g/mol. Its IUPAC name is methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
PubChem CID59649315
Molecular FormulaC18H20O6S
Molecular Weight364.42 g/mol
Exact Mass364.10
IUPAC Namemethyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(OC(C)C)c1
InChIInChI=1S/C18H20O6S/c1-12(2)23-15-9-13(18(19)22-3)10-16(11-15)24-14-5-7-17(8-6-14)25(4,20)21/h5-12H,1-4H3
InChIKeyYIRNFTJYDSWBTP-UHFFFAOYSA-N
XLogP3.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate
CID 58528840
N-(5-methyl-2-pyridinyl)-3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzamide
CID 73350645
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 3-propan-2-yloxy-5-pyridin-3-yloxybenzoate
CID 174658028
3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59649435
[5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid
CID 58528873
methyl 3-acetyloxy-5-propan-2-yloxybenzoate
CID 174646225
methyl 4-[4-(4-propan-2-yloxyphenoxy)phenyl]benzoate
CID 155173763
[2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid
CID 25192862

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate?
The IUPAC name of methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate (CID 59649315) is methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate?
The canonical SMILES for methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate is COC(=O)c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(OC(C)C)c1.
What is the InChIKey of methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate?
The InChIKey is YIRNFTJYDSWBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6S/c1-12(2)23-15-9-13(18(19)22-3)10-16(11-15)24-14-5-7-17(8-6-14)25(4,20)21/h5-12H,1-4H3.
What are the key properties of methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate?
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate has a molecular weight of 364.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate is sourced from PubChem (CID 59649315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).