(Z)-4-[4-(benzenesulfonyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid

C14H10O6S2 — CID 69140029

IUPAC(Z)-4-[4-(benzenesulfonyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)c1cc(S(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C14H10O6S2/c15-11(7-12(16)14(17)18)13-6-10(8-21-13)22(19,20)9-4-2-1-3-5-9/h1-8,16H,(H,17,18)/b12-7-
InChIKeyANUSHWRBCGOKSH-GHXNOFRVSA-N
MW338.36 g/mol
LogP2.29
Rot. Bonds5

About (Z)-4-[4-(benzenesulfonyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[4-(benzenesulfonyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 69140029) has the molecular formula C14H10O6S2 and a molecular weight of 338.36 g/mol. Its IUPAC name is (Z)-4-[4-(benzenesulfonyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-(benzenesulfonyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID69140029
Molecular FormulaC14H10O6S2
Molecular Weight338.36 g/mol
Exact Mass337.99
IUPAC Name(Z)-4-[4-(benzenesulfonyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)c1cc(S(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C14H10O6S2/c15-11(7-12(16)14(17)18)13-6-10(8-21-13)22(19,20)9-4-2-1-3-5-9/h1-8,16H,(H,17,18)/b12-7-
InChIKeyANUSHWRBCGOKSH-GHXNOFRVSA-N
XLogP2.29
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(benzenesulfonyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-(benzenesulfonyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid (CID 69140029) is (Z)-4-[4-(benzenesulfonyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-(benzenesulfonyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-(benzenesulfonyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid is O=C(O)/C(O)=C/C(=O)c1cc(S(=O)(=O)c2ccccc2)cs1.
What is the InChIKey of (Z)-4-[4-(benzenesulfonyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is ANUSHWRBCGOKSH-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H10O6S2/c15-11(7-12(16)14(17)18)13-6-10(8-21-13)22(19,20)9-4-2-1-3-5-9/h1-8,16H,(H,17,18)/b12-7-.
What are the key properties of (Z)-4-[4-(benzenesulfonyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[4-(benzenesulfonyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(benzenesulfonyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 69140029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).