methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate

C13H18O5S — CID 152638634

IUPACmethyl 2-butan-2-yloxy-5-methylsulfonylbenzoate
SMILESCCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)OC
InChIInChI=1S/C13H18O5S/c1-5-9(2)18-12-7-6-10(19(4,15)16)8-11(12)13(14)17-3/h6-9H,5H2,1-4H3
InChIKeyZFBSYWZOBHRYJB-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.05
Rot. Bonds5

About methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate

methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate (PubChem CID 152638634) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-butan-2-yloxy-5-methylsulfonylbenzoate
PubChem CID152638634
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Namemethyl 2-butan-2-yloxy-5-methylsulfonylbenzoate
SMILESCCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)OC
InChIInChI=1S/C13H18O5S/c1-5-9(2)18-12-7-6-10(19(4,15)16)8-11(12)13(14)17-3/h6-9H,5H2,1-4H3
InChIKeyZFBSYWZOBHRYJB-UHFFFAOYSA-N
XLogP2.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 58863349
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 120686652
5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 150772817
4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile
CID 69290137
sodium 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 170959631
methyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate
CID 23503179
methyl 2-iodo-4-methylsulfonylbenzoate
CID 66877977
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
methyl 2-(aminomethyl)-4-methylsulfonylbenzoate
CID 141002020
(2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 21100156

Frequently Asked Questions

What is the IUPAC name of methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate?
The IUPAC name of methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate (CID 152638634) is methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate is CCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)OC.
What is the InChIKey of methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate?
The InChIKey is ZFBSYWZOBHRYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-5-9(2)18-12-7-6-10(19(4,15)16)8-11(12)13(14)17-3/h6-9H,5H2,1-4H3.
What are the key properties of methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate?
methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate has a molecular weight of 286.35 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate is sourced from PubChem (CID 152638634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).