6-(benzenesulfonylmethyl)-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid

C20H22O6S — CID 166629010

IUPAC6-(benzenesulfonylmethyl)-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
SMILESCOc1cc(CS(=O)(=O)c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C
InChIInChI=1S/C20H22O6S/c1-13(2)9-10-16-17(26-3)11-14(18(19(16)21)20(22)23)12-27(24,25)15-7-5-4-6-8-15/h4-9,11,21H,10,12H2,1-3H3,(H,22,23)
InChIKeyLKKCDUKIIJAGQW-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.58
Rot. Bonds7

About 6-(benzenesulfonylmethyl)-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid

6-(benzenesulfonylmethyl)-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid (PubChem CID 166629010) has the molecular formula C20H22O6S and a molecular weight of 390.46 g/mol. Its IUPAC name is 6-(benzenesulfonylmethyl)-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid.

Molecular Properties

Compound Name6-(benzenesulfonylmethyl)-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
PubChem CID166629010
Molecular FormulaC20H22O6S
Molecular Weight390.46 g/mol
Exact Mass390.11
IUPAC Name6-(benzenesulfonylmethyl)-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
SMILESCOc1cc(CS(=O)(=O)c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C
InChIInChI=1S/C20H22O6S/c1-13(2)9-10-16-17(26-3)11-14(18(19(16)21)20(22)23)12-27(24,25)15-7-5-4-6-8-15/h4-9,11,21H,10,12H2,1-3H3,(H,22,23)
InChIKeyLKKCDUKIIJAGQW-UHFFFAOYSA-N
XLogP3.58
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonylmethyl)-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid?
The IUPAC name of 6-(benzenesulfonylmethyl)-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid (CID 166629010) is 6-(benzenesulfonylmethyl)-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid.
What is the SMILES notation for 6-(benzenesulfonylmethyl)-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid?
The canonical SMILES for 6-(benzenesulfonylmethyl)-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid is COc1cc(CS(=O)(=O)c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C.
What is the InChIKey of 6-(benzenesulfonylmethyl)-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid?
The InChIKey is LKKCDUKIIJAGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6S/c1-13(2)9-10-16-17(26-3)11-14(18(19(16)21)20(22)23)12-27(24,25)15-7-5-4-6-8-15/h4-9,11,21H,10,12H2,1-3H3,(H,22,23).
What are the key properties of 6-(benzenesulfonylmethyl)-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid?
6-(benzenesulfonylmethyl)-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid has a molecular weight of 390.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonylmethyl)-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid is sourced from PubChem (CID 166629010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).