(2E,4E)-5-chloro-2-methylhepta-2,4,6-triene-1-sulfinic acid

C8H11ClO2S — CID 142862418

IUPAC(2E,4E)-5-chloro-2-methylhepta-2,4,6-triene-1-sulfinic acid
SMILESC=C/C(Cl)=C\C=C(/C)CS(=O)O
InChIInChI=1S/C8H11ClO2S/c1-3-8(9)5-4-7(2)6-12(10)11/h3-5H,1,6H2,2H3,(H,10,11)/b7-4+,8-5+
InChIKeySGRNCGPOGOYNNO-NSLJXJERSA-N
MW206.69 g/mol
LogP2.46
Rot. Bonds4

About (2E,4E)-5-chloro-2-methylhepta-2,4,6-triene-1-sulfinic acid

(2E,4E)-5-chloro-2-methylhepta-2,4,6-triene-1-sulfinic acid (PubChem CID 142862418) has the molecular formula C8H11ClO2S and a molecular weight of 206.69 g/mol. Its IUPAC name is (2E,4E)-5-chloro-2-methylhepta-2,4,6-triene-1-sulfinic acid.

Molecular Properties

Compound Name(2E,4E)-5-chloro-2-methylhepta-2,4,6-triene-1-sulfinic acid
PubChem CID142862418
Molecular FormulaC8H11ClO2S
Molecular Weight206.69 g/mol
Exact Mass206.02
IUPAC Name(2E,4E)-5-chloro-2-methylhepta-2,4,6-triene-1-sulfinic acid
SMILESC=C/C(Cl)=C\C=C(/C)CS(=O)O
InChIInChI=1S/C8H11ClO2S/c1-3-8(9)5-4-7(2)6-12(10)11/h3-5H,1,6H2,2H3,(H,10,11)/b7-4+,8-5+
InChIKeySGRNCGPOGOYNNO-NSLJXJERSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.69
LogP ≤ 52.46
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 (2E,4E)-5-chloro-2-methylhepta-2,4,6-triene-1-sulfinic acid?
The IUPAC name of (2E,4E)-5-chloro-2-methylhepta-2,4,6-triene-1-sulfinic acid (CID 142862418) is (2E,4E)-5-chloro-2-methylhepta-2,4,6-triene-1-sulfinic acid.
What is the SMILES notation for (2E,4E)-5-chloro-2-methylhepta-2,4,6-triene-1-sulfinic acid?
The canonical SMILES for (2E,4E)-5-chloro-2-methylhepta-2,4,6-triene-1-sulfinic acid is C=C/C(Cl)=C\C=C(/C)CS(=O)O.
What is the InChIKey of (2E,4E)-5-chloro-2-methylhepta-2,4,6-triene-1-sulfinic acid?
The InChIKey is SGRNCGPOGOYNNO-NSLJXJERSA-N. The full InChI is InChI=1S/C8H11ClO2S/c1-3-8(9)5-4-7(2)6-12(10)11/h3-5H,1,6H2,2H3,(H,10,11)/b7-4+,8-5+.
What are the key properties of (2E,4E)-5-chloro-2-methylhepta-2,4,6-triene-1-sulfinic acid?
(2E,4E)-5-chloro-2-methylhepta-2,4,6-triene-1-sulfinic acid has a molecular weight of 206.69 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-chloro-2-methylhepta-2,4,6-triene-1-sulfinic acid is sourced from PubChem (CID 142862418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).