3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate

C27H38O10S2 — CID 158134680

IUPAC3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(C(C)(C)C)c(OC)c(S(C)(=O)=O)c1.COc1c(C(C)(C)C)cc(C(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C14H20O5S.C13H18O5S/c1-14(2,3)10-7-9(13(15)19-5)8-11(12(10)18-4)20(6,16)17;1-13(2,3)9-6-8(12(14)15)7-10(11(9)18-4)19(5,16)17/h7-8H,1-6H3;6-7H,1-5H3,(H,14,15)
InChIKeyFTEZFHOCYYQTJZ-UHFFFAOYSA-N
MW586.73 g/mol
LogP4.28
Rot. Bonds6

About 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate

3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate (PubChem CID 158134680) has the molecular formula C27H38O10S2 and a molecular weight of 586.73 g/mol. Its IUPAC name is 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate
PubChem CID158134680
Molecular FormulaC27H38O10S2
Molecular Weight586.73 g/mol
Exact Mass586.19
IUPAC Name3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(C(C)(C)C)c(OC)c(S(C)(=O)=O)c1.COc1c(C(C)(C)C)cc(C(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C14H20O5S.C13H18O5S/c1-14(2,3)10-7-9(13(15)19-5)8-11(12(10)18-4)20(6,16)17;1-13(2,3)9-6-8(12(14)15)7-10(11(9)18-4)19(5,16)17/h7-8H,1-6H3;6-7H,1-5H3,(H,14,15)
InChIKeyFTEZFHOCYYQTJZ-UHFFFAOYSA-N
XLogP4.28
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate?
The IUPAC name of 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate (CID 158134680) is 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate.
What is the SMILES notation for 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate?
The canonical SMILES for 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate is COC(=O)c1cc(C(C)(C)C)c(OC)c(S(C)(=O)=O)c1.COc1c(C(C)(C)C)cc(C(=O)O)cc1S(C)(=O)=O.
What is the InChIKey of 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate?
The InChIKey is FTEZFHOCYYQTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S.C13H18O5S/c1-14(2,3)10-7-9(13(15)19-5)8-11(12(10)18-4)20(6,16)17;1-13(2,3)9-6-8(12(14)15)7-10(11(9)18-4)19(5,16)17/h7-8H,1-6H3;6-7H,1-5H3,(H,14,15).
What are the key properties of 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate?
3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate has a molecular weight of 586.73 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate is sourced from PubChem (CID 158134680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).