4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate

C11H11O2S- — CID 144837495

IUPAC4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate
SMILESC=C/C(=C\C)c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C11H12O2S/c1-3-9(4-2)10-5-7-11(8-6-10)14(12)13/h3-8H,1H2,2H3,(H,12,13)/p-1/b9-4+
InChIKeyYFWFYUCDEHWIHX-RUDMXATFSA-M
MW207.27 g/mol
LogP2.51
Rot. Bonds3

About 4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate

4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate (PubChem CID 144837495) has the molecular formula C11H11O2S- and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate.

Molecular Properties

Compound Name4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate
PubChem CID144837495
Molecular FormulaC11H11O2S-
Molecular Weight207.27 g/mol
Exact Mass207.05
IUPAC Name4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate
SMILESC=C/C(=C\C)c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C11H12O2S/c1-3-9(4-2)10-5-7-11(8-6-10)14(12)13/h3-8H,1H2,2H3,(H,12,13)/p-1/b9-4+
InChIKeyYFWFYUCDEHWIHX-RUDMXATFSA-M
XLogP2.51
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate?
The IUPAC name of 4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate (CID 144837495) is 4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate.
What is the SMILES notation for 4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate?
The canonical SMILES for 4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate is C=C/C(=C\C)c1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate?
The InChIKey is YFWFYUCDEHWIHX-RUDMXATFSA-M. The full InChI is InChI=1S/C11H12O2S/c1-3-9(4-2)10-5-7-11(8-6-10)14(12)13/h3-8H,1H2,2H3,(H,12,13)/p-1/b9-4+.
What are the key properties of 4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate?
4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate has a molecular weight of 207.27 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate is sourced from PubChem (CID 144837495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).