2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid

C18H16O7S — CID 70181836

IUPAC2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid
SMILESCOC=C(Oc1cccc(S(=O)c2ccccc2)c1C(=O)O)C(=O)OC
InChIInChI=1S/C18H16O7S/c1-23-11-14(18(21)24-2)25-13-9-6-10-15(16(13)17(19)20)26(22)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,19,20)
InChIKeyTURGBBYEWWNTBO-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.59
Rot. Bonds7

About 2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid

2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid (PubChem CID 70181836) has the molecular formula C18H16O7S and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid.

Molecular Properties

Compound Name2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid
PubChem CID70181836
Molecular FormulaC18H16O7S
Molecular Weight376.39 g/mol
Exact Mass376.06
IUPAC Name2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid
SMILESCOC=C(Oc1cccc(S(=O)c2ccccc2)c1C(=O)O)C(=O)OC
InChIInChI=1S/C18H16O7S/c1-23-11-14(18(21)24-2)25-13-9-6-10-15(16(13)17(19)20)26(22)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,19,20)
InChIKeyTURGBBYEWWNTBO-UHFFFAOYSA-N
XLogP2.59
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid
CID 70182156
6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid
CID 70182125
tert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate
CID 70182211
2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid
CID 70181844
tert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70181939
methyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate
CID 69019717
methyl 2-(2-methylphenoxy)but-2-enoate
CID 57165556
methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate
CID 163608092
[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate
CID 70191782
methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70193231
methyl 3-methoxy-2-[2-methyl-5-(4-methylphenyl)phenoxy]prop-2-enoate
CID 139879842
2,6-diacetyloxybenzoic acid
CID 10007406

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid?
The IUPAC name of 2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid (CID 70181836) is 2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid.
What is the SMILES notation for 2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid?
The canonical SMILES for 2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid is COC=C(Oc1cccc(S(=O)c2ccccc2)c1C(=O)O)C(=O)OC.
What is the InChIKey of 2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid?
The InChIKey is TURGBBYEWWNTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7S/c1-23-11-14(18(21)24-2)25-13-9-6-10-15(16(13)17(19)20)26(22)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,19,20).
What are the key properties of 2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid?
2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid has a molecular weight of 376.39 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid is sourced from PubChem (CID 70181836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).