2-[4-[(Z)-2-(benzenesulfonyl)-3-oxobut-1-enyl]-2,3-dichlorophenoxy]acetic acid

C18H14Cl2O6S — CID 90679206

IUPAC2-[4-[(Z)-2-(benzenesulfonyl)-3-oxobut-1-enyl]-2,3-dichlorophenoxy]acetic acid
SMILESCC(=O)/C(=C/c1ccc(OCC(=O)O)c(Cl)c1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14Cl2O6S/c1-11(21)15(27(24,25)13-5-3-2-4-6-13)9-12-7-8-14(18(20)17(12)19)26-10-16(22)23/h2-9H,10H2,1H3,(H,22,23)/b15-9-
InChIKeyIQUWNZHEEXFRFO-DHDCSXOGSA-N
MW429.28 g/mol
LogP3.86
Rot. Bonds7

About 2-[4-[(Z)-2-(benzenesulfonyl)-3-oxobut-1-enyl]-2,3-dichlorophenoxy]acetic acid

2-[4-[(Z)-2-(benzenesulfonyl)-3-oxobut-1-enyl]-2,3-dichlorophenoxy]acetic acid (PubChem CID 90679206) has the molecular formula C18H14Cl2O6S and a molecular weight of 429.28 g/mol. Its IUPAC name is 2-[4-[(Z)-2-(benzenesulfonyl)-3-oxobut-1-enyl]-2,3-dichlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-2-(benzenesulfonyl)-3-oxobut-1-enyl]-2,3-dichlorophenoxy]acetic acid
PubChem CID90679206
Molecular FormulaC18H14Cl2O6S
Molecular Weight429.28 g/mol
Exact Mass427.99
IUPAC Name2-[4-[(Z)-2-(benzenesulfonyl)-3-oxobut-1-enyl]-2,3-dichlorophenoxy]acetic acid
SMILESCC(=O)/C(=C/c1ccc(OCC(=O)O)c(Cl)c1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14Cl2O6S/c1-11(21)15(27(24,25)13-5-3-2-4-6-13)9-12-7-8-14(18(20)17(12)19)26-10-16(22)23/h2-9H,10H2,1H3,(H,22,23)/b15-9-
InChIKeyIQUWNZHEEXFRFO-DHDCSXOGSA-N
XLogP3.86
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-2-(benzenesulfonyl)-3-oxobut-1-enyl]-2,3-dichlorophenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-2-(benzenesulfonyl)-3-oxobut-1-enyl]-2,3-dichlorophenoxy]acetic acid (CID 90679206) is 2-[4-[(Z)-2-(benzenesulfonyl)-3-oxobut-1-enyl]-2,3-dichlorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-2-(benzenesulfonyl)-3-oxobut-1-enyl]-2,3-dichlorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-2-(benzenesulfonyl)-3-oxobut-1-enyl]-2,3-dichlorophenoxy]acetic acid is CC(=O)/C(=C/c1ccc(OCC(=O)O)c(Cl)c1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-[(Z)-2-(benzenesulfonyl)-3-oxobut-1-enyl]-2,3-dichlorophenoxy]acetic acid?
The InChIKey is IQUWNZHEEXFRFO-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H14Cl2O6S/c1-11(21)15(27(24,25)13-5-3-2-4-6-13)9-12-7-8-14(18(20)17(12)19)26-10-16(22)23/h2-9H,10H2,1H3,(H,22,23)/b15-9-.
What are the key properties of 2-[4-[(Z)-2-(benzenesulfonyl)-3-oxobut-1-enyl]-2,3-dichlorophenoxy]acetic acid?
2-[4-[(Z)-2-(benzenesulfonyl)-3-oxobut-1-enyl]-2,3-dichlorophenoxy]acetic acid has a molecular weight of 429.28 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-2-(benzenesulfonyl)-3-oxobut-1-enyl]-2,3-dichlorophenoxy]acetic acid is sourced from PubChem (CID 90679206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).