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

C15H10F2O7S — CID 70443645

IUPAC[5-(2,4-difluorophenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate
SMILESCc1cc2c(cc1S(=O)(=O)c1ccc(F)cc1F)OC(OC(=O)O)O2
InChIInChI=1S/C15H10F2O7S/c1-7-4-10-11(23-15(22-10)24-14(18)19)6-13(7)25(20,21)12-3-2-8(16)5-9(12)17/h2-6,15H,1H3,(H,18,19)
InChIKeyHPJIKRRAUQQHDT-UHFFFAOYSA-N
MW372.30 g/mol
LogP2.86
Rot. Bonds3

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

[5-(2,4-difluorophenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate (PubChem CID 70443645) has the molecular formula C15H10F2O7S and a molecular weight of 372.30 g/mol. Its IUPAC name is [5-(2,4-difluorophenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(2,4-difluorophenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate
PubChem CID70443645
Molecular FormulaC15H10F2O7S
Molecular Weight372.30 g/mol
Exact Mass372.01
IUPAC Name[5-(2,4-difluorophenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate
SMILESCc1cc2c(cc1S(=O)(=O)c1ccc(F)cc1F)OC(OC(=O)O)O2
InChIInChI=1S/C15H10F2O7S/c1-7-4-10-11(23-15(22-10)24-14(18)19)6-13(7)25(20,21)12-3-2-8(16)5-9(12)17/h2-6,15H,1H3,(H,18,19)
InChIKeyHPJIKRRAUQQHDT-UHFFFAOYSA-N
XLogP2.86
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-difluorophenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate?
The IUPAC name of [5-(2,4-difluorophenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate (CID 70443645) is [5-(2,4-difluorophenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-(2,4-difluorophenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate?
The canonical SMILES for [5-(2,4-difluorophenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate is Cc1cc2c(cc1S(=O)(=O)c1ccc(F)cc1F)OC(OC(=O)O)O2.
What is the InChIKey of [5-(2,4-difluorophenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate?
The InChIKey is HPJIKRRAUQQHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2O7S/c1-7-4-10-11(23-15(22-10)24-14(18)19)6-13(7)25(20,21)12-3-2-8(16)5-9(12)17/h2-6,15H,1H3,(H,18,19).
What are the key properties of [5-(2,4-difluorophenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate?
[5-(2,4-difluorophenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate has a molecular weight of 372.30 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-difluorophenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate is sourced from PubChem (CID 70443645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).