6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid

C20H18O7S — CID 52913531

IUPAC6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid
SMILESCOc1cc(CS(=O)(=O)c2ccccc2)c(C(=O)O)c(OC)c1-c1ccoc1
InChIInChI=1S/C20H18O7S/c1-25-16-10-14(12-28(23,24)15-6-4-3-5-7-15)18(20(21)22)19(26-2)17(16)13-8-9-27-11-13/h3-11H,12H2,1-2H3,(H,21,22)
InChIKeyVLVASWQSXZNLJJ-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.64
Rot. Bonds7

About 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid

6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid (PubChem CID 52913531) has the molecular formula C20H18O7S and a molecular weight of 402.42 g/mol. Its IUPAC name is 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid
PubChem CID52913531
Molecular FormulaC20H18O7S
Molecular Weight402.42 g/mol
Exact Mass402.08
IUPAC Name6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid
SMILESCOc1cc(CS(=O)(=O)c2ccccc2)c(C(=O)O)c(OC)c1-c1ccoc1
InChIInChI=1S/C20H18O7S/c1-25-16-10-14(12-28(23,24)15-6-4-3-5-7-15)18(20(21)22)19(26-2)17(16)13-8-9-27-11-13/h3-11H,12H2,1-2H3,(H,21,22)
InChIKeyVLVASWQSXZNLJJ-UHFFFAOYSA-N
XLogP3.64
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid?
The IUPAC name of 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid (CID 52913531) is 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid.
What is the SMILES notation for 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid?
The canonical SMILES for 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid is COc1cc(CS(=O)(=O)c2ccccc2)c(C(=O)O)c(OC)c1-c1ccoc1.
What is the InChIKey of 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid?
The InChIKey is VLVASWQSXZNLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7S/c1-25-16-10-14(12-28(23,24)15-6-4-3-5-7-15)18(20(21)22)19(26-2)17(16)13-8-9-27-11-13/h3-11H,12H2,1-2H3,(H,21,22).
What are the key properties of 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid?
6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid has a molecular weight of 402.42 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid is sourced from PubChem (CID 52913531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).