4-but-2-enoyloxybenzenesulfonic acid

C10H10O5S — CID 56635705

IUPAC4-but-2-enoyloxybenzenesulfonic acid
SMILESCC=CC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H10O5S/c1-2-3-10(11)15-8-4-6-9(7-5-8)16(12,13)14/h2-7H,1H3,(H,12,13,14)
InChIKeyOQDQFZNXEHAJOG-UHFFFAOYSA-N
MW242.25 g/mol
LogP1.41
Rot. Bonds3

About 4-but-2-enoyloxybenzenesulfonic acid

4-but-2-enoyloxybenzenesulfonic acid (PubChem CID 56635705) has the molecular formula C10H10O5S and a molecular weight of 242.25 g/mol. Its IUPAC name is 4-but-2-enoyloxybenzenesulfonic acid.

Molecular Properties

Compound Name4-but-2-enoyloxybenzenesulfonic acid
PubChem CID56635705
Molecular FormulaC10H10O5S
Molecular Weight242.25 g/mol
Exact Mass242.02
IUPAC Name4-but-2-enoyloxybenzenesulfonic acid
SMILESCC=CC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H10O5S/c1-2-3-10(11)15-8-4-6-9(7-5-8)16(12,13)14/h2-7H,1H3,(H,12,13,14)
InChIKeyOQDQFZNXEHAJOG-UHFFFAOYSA-N
XLogP1.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
CID 57218544
4-hex-4-enoyloxybenzenesulfonic acid
CID 56625825
[4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate
CID 6263942
4-tetradec-2-enoyloxybenzenesulfonic acid
CID 56632393
4-heptadec-2-enoyloxybenzenesulfonic acid
CID 56610861
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
CID 131871996
CID 131871996
4-(2-bromoacetyl)oxybenzenesulfonic acid
CID 88855110
4-hex-3-enoyloxybenzenesulfonic acid
CID 56625450
[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate
CID 174951659
[4-(4-cyanophenyl)phenyl] (E)-but-2-enoate
CID 101034171
(3,4-dichlorophenyl) (E)-but-2-enoate
CID 12664415

Frequently Asked Questions

What is the IUPAC name of 4-but-2-enoyloxybenzenesulfonic acid?
The IUPAC name of 4-but-2-enoyloxybenzenesulfonic acid (CID 56635705) is 4-but-2-enoyloxybenzenesulfonic acid.
What is the SMILES notation for 4-but-2-enoyloxybenzenesulfonic acid?
The canonical SMILES for 4-but-2-enoyloxybenzenesulfonic acid is CC=CC(=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-but-2-enoyloxybenzenesulfonic acid?
The InChIKey is OQDQFZNXEHAJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S/c1-2-3-10(11)15-8-4-6-9(7-5-8)16(12,13)14/h2-7H,1H3,(H,12,13,14).
What are the key properties of 4-but-2-enoyloxybenzenesulfonic acid?
4-but-2-enoyloxybenzenesulfonic acid has a molecular weight of 242.25 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-enoyloxybenzenesulfonic acid is sourced from PubChem (CID 56635705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).