dimethyl 5-chlorosulfonylbenzene-1,3-dicarboxylate

C10H9ClO6S — CID 3789197

IUPACdimethyl 5-chlorosulfonylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H9ClO6S/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)18(11,14)15/h3-5H,1-2H3
InChIKeyOLELLCDSABPKEP-UHFFFAOYSA-N
MW292.70 g/mol
LogP1.19
Rot. Bonds3

About dimethyl 5-chlorosulfonylbenzene-1,3-dicarboxylate

dimethyl 5-chlorosulfonylbenzene-1,3-dicarboxylate (PubChem CID 3789197) has the molecular formula C10H9ClO6S and a molecular weight of 292.70 g/mol. Its IUPAC name is dimethyl 5-chlorosulfonylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-chlorosulfonylbenzene-1,3-dicarboxylate
PubChem CID3789197
Molecular FormulaC10H9ClO6S
Molecular Weight292.70 g/mol
Exact Mass291.98
IUPAC Namedimethyl 5-chlorosulfonylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H9ClO6S/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)18(11,14)15/h3-5H,1-2H3
InChIKeyOLELLCDSABPKEP-UHFFFAOYSA-N
XLogP1.19
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.70
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-chlorosulfonylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-chlorosulfonylbenzene-1,3-dicarboxylate (CID 3789197) is dimethyl 5-chlorosulfonylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-chlorosulfonylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-chlorosulfonylbenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of dimethyl 5-chlorosulfonylbenzene-1,3-dicarboxylate?
The InChIKey is OLELLCDSABPKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO6S/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)18(11,14)15/h3-5H,1-2H3.
What are the key properties of dimethyl 5-chlorosulfonylbenzene-1,3-dicarboxylate?
dimethyl 5-chlorosulfonylbenzene-1,3-dicarboxylate has a molecular weight of 292.70 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-chlorosulfonylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 3789197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).