(E)-3-(benzenesulfonyl)prop-2-enoic acid

C9H8O4S — CID 6989248

IUPAC(E)-3-(benzenesulfonyl)prop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H8O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
InChIKeyBJFWNTBQQWFCIK-VOTSOKGWSA-N
MW212.23 g/mol
LogP1.06
Rot. Bonds3

About (E)-3-(benzenesulfonyl)prop-2-enoic acid

(E)-3-(benzenesulfonyl)prop-2-enoic acid (PubChem CID 6989248) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is (E)-3-(benzenesulfonyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(benzenesulfonyl)prop-2-enoic acid
PubChem CID6989248
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Name(E)-3-(benzenesulfonyl)prop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H8O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
InChIKeyBJFWNTBQQWFCIK-VOTSOKGWSA-N
XLogP1.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-3-(benzenesulfonyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(benzenesulfonyl)prop-2-enoic acid (CID 6989248) is (E)-3-(benzenesulfonyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(benzenesulfonyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(benzenesulfonyl)prop-2-enoic acid is O=C(O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-3-(benzenesulfonyl)prop-2-enoic acid?
The InChIKey is BJFWNTBQQWFCIK-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H8O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+.
What are the key properties of (E)-3-(benzenesulfonyl)prop-2-enoic acid?
(E)-3-(benzenesulfonyl)prop-2-enoic acid has a molecular weight of 212.23 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzenesulfonyl)prop-2-enoic acid is sourced from PubChem (CID 6989248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).