[5-methyl-6-(4-methylphenyl)sulfonyl-1,3-benzodioxol-2-yl] hydrogen carbonate

C16H14O7S — CID 70444483

IUPAC[5-methyl-6-(4-methylphenyl)sulfonyl-1,3-benzodioxol-2-yl] hydrogen carbonate
SMILESCc1ccc(S(=O)(=O)c2cc3c(cc2C)OC(OC(=O)O)O3)cc1
InChIInChI=1S/C16H14O7S/c1-9-3-5-11(6-4-9)24(19,20)14-8-13-12(7-10(14)2)21-16(22-13)23-15(17)18/h3-8,16H,1-2H3,(H,17,18)
InChIKeyWATVCPYIUQRJLN-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.89
Rot. Bonds3

About [5-methyl-6-(4-methylphenyl)sulfonyl-1,3-benzodioxol-2-yl] hydrogen carbonate

[5-methyl-6-(4-methylphenyl)sulfonyl-1,3-benzodioxol-2-yl] hydrogen carbonate (PubChem CID 70444483) has the molecular formula C16H14O7S and a molecular weight of 350.35 g/mol. Its IUPAC name is [5-methyl-6-(4-methylphenyl)sulfonyl-1,3-benzodioxol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-methyl-6-(4-methylphenyl)sulfonyl-1,3-benzodioxol-2-yl] hydrogen carbonate
PubChem CID70444483
Molecular FormulaC16H14O7S
Molecular Weight350.35 g/mol
Exact Mass350.05
IUPAC Name[5-methyl-6-(4-methylphenyl)sulfonyl-1,3-benzodioxol-2-yl] hydrogen carbonate
SMILESCc1ccc(S(=O)(=O)c2cc3c(cc2C)OC(OC(=O)O)O3)cc1
InChIInChI=1S/C16H14O7S/c1-9-3-5-11(6-4-9)24(19,20)14-8-13-12(7-10(14)2)21-16(22-13)23-15(17)18/h3-8,16H,1-2H3,(H,17,18)
InChIKeyWATVCPYIUQRJLN-UHFFFAOYSA-N
XLogP2.89
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-6-(4-methylphenyl)sulfonyl-1,3-benzodioxol-2-yl] hydrogen carbonate?
The IUPAC name of [5-methyl-6-(4-methylphenyl)sulfonyl-1,3-benzodioxol-2-yl] hydrogen carbonate (CID 70444483) is [5-methyl-6-(4-methylphenyl)sulfonyl-1,3-benzodioxol-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-methyl-6-(4-methylphenyl)sulfonyl-1,3-benzodioxol-2-yl] hydrogen carbonate?
The canonical SMILES for [5-methyl-6-(4-methylphenyl)sulfonyl-1,3-benzodioxol-2-yl] hydrogen carbonate is Cc1ccc(S(=O)(=O)c2cc3c(cc2C)OC(OC(=O)O)O3)cc1.
What is the InChIKey of [5-methyl-6-(4-methylphenyl)sulfonyl-1,3-benzodioxol-2-yl] hydrogen carbonate?
The InChIKey is WATVCPYIUQRJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7S/c1-9-3-5-11(6-4-9)24(19,20)14-8-13-12(7-10(14)2)21-16(22-13)23-15(17)18/h3-8,16H,1-2H3,(H,17,18).
What are the key properties of [5-methyl-6-(4-methylphenyl)sulfonyl-1,3-benzodioxol-2-yl] hydrogen carbonate?
[5-methyl-6-(4-methylphenyl)sulfonyl-1,3-benzodioxol-2-yl] hydrogen carbonate has a molecular weight of 350.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-6-(4-methylphenyl)sulfonyl-1,3-benzodioxol-2-yl] hydrogen carbonate is sourced from PubChem (CID 70444483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).