2-[(3Z)-penta-1,3-dien-2-yl]benzenesulfinic acid

C11H12O2S — CID 118181625

IUPAC2-[(3Z)-penta-1,3-dien-2-yl]benzenesulfinic acid
SMILESC=C(/C=C\C)c1ccccc1S(=O)O
InChIInChI=1S/C11H12O2S/c1-3-6-9(2)10-7-4-5-8-11(10)14(12)13/h3-8H,2H2,1H3,(H,12,13)/b6-3-
InChIKeyAUZLISJBGNMYFM-UTCJRWHESA-N
MW208.28 g/mol
LogP2.86
Rot. Bonds3

About 2-[(3Z)-penta-1,3-dien-2-yl]benzenesulfinic acid

2-[(3Z)-penta-1,3-dien-2-yl]benzenesulfinic acid (PubChem CID 118181625) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-[(3Z)-penta-1,3-dien-2-yl]benzenesulfinic acid.

Molecular Properties

Compound Name2-[(3Z)-penta-1,3-dien-2-yl]benzenesulfinic acid
PubChem CID118181625
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name2-[(3Z)-penta-1,3-dien-2-yl]benzenesulfinic acid
SMILESC=C(/C=C\C)c1ccccc1S(=O)O
InChIInChI=1S/C11H12O2S/c1-3-6-9(2)10-7-4-5-8-11(10)14(12)13/h3-8H,2H2,1H3,(H,12,13)/b6-3-
InChIKeyAUZLISJBGNMYFM-UTCJRWHESA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-penta-1,3-dien-2-yl]benzenesulfinic acid?
The IUPAC name of 2-[(3Z)-penta-1,3-dien-2-yl]benzenesulfinic acid (CID 118181625) is 2-[(3Z)-penta-1,3-dien-2-yl]benzenesulfinic acid.
What is the SMILES notation for 2-[(3Z)-penta-1,3-dien-2-yl]benzenesulfinic acid?
The canonical SMILES for 2-[(3Z)-penta-1,3-dien-2-yl]benzenesulfinic acid is C=C(/C=C\C)c1ccccc1S(=O)O.
What is the InChIKey of 2-[(3Z)-penta-1,3-dien-2-yl]benzenesulfinic acid?
The InChIKey is AUZLISJBGNMYFM-UTCJRWHESA-N. The full InChI is InChI=1S/C11H12O2S/c1-3-6-9(2)10-7-4-5-8-11(10)14(12)13/h3-8H,2H2,1H3,(H,12,13)/b6-3-.
What are the key properties of 2-[(3Z)-penta-1,3-dien-2-yl]benzenesulfinic acid?
2-[(3Z)-penta-1,3-dien-2-yl]benzenesulfinic acid has a molecular weight of 208.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-penta-1,3-dien-2-yl]benzenesulfinic acid is sourced from PubChem (CID 118181625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).