3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid

C19H16O7S — CID 52913053

IUPAC3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid
SMILESCOc1c(-c2ccoc2)ccc(CS(=O)(=O)c2ccccc2O)c1C(=O)O
InChIInChI=1S/C19H16O7S/c1-25-18-14(12-8-9-26-10-12)7-6-13(17(18)19(21)22)11-27(23,24)16-5-3-2-4-15(16)20/h2-10,20H,11H2,1H3,(H,21,22)
InChIKeyYMPHOZIUONGZGC-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.33
Rot. Bonds6

About 3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid

3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid (PubChem CID 52913053) has the molecular formula C19H16O7S and a molecular weight of 388.40 g/mol. Its IUPAC name is 3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid
PubChem CID52913053
Molecular FormulaC19H16O7S
Molecular Weight388.40 g/mol
Exact Mass388.06
IUPAC Name3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid
SMILESCOc1c(-c2ccoc2)ccc(CS(=O)(=O)c2ccccc2O)c1C(=O)O
InChIInChI=1S/C19H16O7S/c1-25-18-14(12-8-9-26-10-12)7-6-13(17(18)19(21)22)11-27(23,24)16-5-3-2-4-15(16)20/h2-10,20H,11H2,1H3,(H,21,22)
InChIKeyYMPHOZIUONGZGC-UHFFFAOYSA-N
XLogP3.33
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid?
The IUPAC name of 3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid (CID 52913053) is 3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid.
What is the SMILES notation for 3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid?
The canonical SMILES for 3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid is COc1c(-c2ccoc2)ccc(CS(=O)(=O)c2ccccc2O)c1C(=O)O.
What is the InChIKey of 3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid?
The InChIKey is YMPHOZIUONGZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O7S/c1-25-18-14(12-8-9-26-10-12)7-6-13(17(18)19(21)22)11-27(23,24)16-5-3-2-4-15(16)20/h2-10,20H,11H2,1H3,(H,21,22).
What are the key properties of 3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid?
3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid has a molecular weight of 388.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid is sourced from PubChem (CID 52913053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).