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

C16H14O8S — CID 70444511

IUPAC[5-(4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate
SMILESCOc1ccc(S(=O)(=O)c2cc3c(cc2C)OC(OC(=O)O)O3)cc1
InChIInChI=1S/C16H14O8S/c1-9-7-12-13(23-16(22-12)24-15(17)18)8-14(9)25(19,20)11-5-3-10(21-2)4-6-11/h3-8,16H,1-2H3,(H,17,18)
InChIKeySVJQSSUSBDVKAU-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.59
Rot. Bonds4

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

[5-(4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate (PubChem CID 70444511) has the molecular formula C16H14O8S and a molecular weight of 366.35 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate
PubChem CID70444511
Molecular FormulaC16H14O8S
Molecular Weight366.35 g/mol
Exact Mass366.04
IUPAC Name[5-(4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate
SMILESCOc1ccc(S(=O)(=O)c2cc3c(cc2C)OC(OC(=O)O)O3)cc1
InChIInChI=1S/C16H14O8S/c1-9-7-12-13(23-16(22-12)24-15(17)18)8-14(9)25(19,20)11-5-3-10(21-2)4-6-11/h3-8,16H,1-2H3,(H,17,18)
InChIKeySVJQSSUSBDVKAU-UHFFFAOYSA-N
XLogP2.59
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-(4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate?
The IUPAC name of [5-(4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate (CID 70444511) is [5-(4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-(4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate?
The canonical SMILES for [5-(4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate is COc1ccc(S(=O)(=O)c2cc3c(cc2C)OC(OC(=O)O)O3)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate?
The InChIKey is SVJQSSUSBDVKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O8S/c1-9-7-12-13(23-16(22-12)24-15(17)18)8-14(9)25(19,20)11-5-3-10(21-2)4-6-11/h3-8,16H,1-2H3,(H,17,18).
What are the key properties of [5-(4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate?
[5-(4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate has a molecular weight of 366.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate is sourced from PubChem (CID 70444511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).