dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate

C14H18O6S — CID 15782892

IUPACdimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OC)c1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H18O6S/c1-14(2,3)21(17,18)11-9(12(15)19-4)7-6-8-10(11)13(16)20-5/h6-8H,1-5H3
InChIKeyPDLGJKIRDDZQDX-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.83
Rot. Bonds3

About dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate

dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate (PubChem CID 15782892) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate
PubChem CID15782892
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Namedimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OC)c1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H18O6S/c1-14(2,3)21(17,18)11-9(12(15)19-4)7-6-8-10(11)13(16)20-5/h6-8H,1-5H3
InChIKeyPDLGJKIRDDZQDX-UHFFFAOYSA-N
XLogP1.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate
CID 172770358
potassium;2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173123747
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-sulfanylbenzoate;sulfuryl dichloride
CID 87177187
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid
CID 66611359
magnesium;2,3-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 175550804
ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid
CID 175529964
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate
CID 2306785

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate (CID 15782892) is dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)OC)c1S(=O)(=O)C(C)(C)C.
What is the InChIKey of dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate?
The InChIKey is PDLGJKIRDDZQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-14(2,3)21(17,18)11-9(12(15)19-4)7-6-8-10(11)13(16)20-5/h6-8H,1-5H3.
What are the key properties of dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate?
dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate has a molecular weight of 314.36 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 15782892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).