(3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid

C7H9ClO2S — CID 154972761

IUPAC(3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid
SMILESC=C/C(=C\C=C(/C)Cl)S(=O)O
InChIInChI=1S/C7H9ClO2S/c1-3-7(11(9)10)5-4-6(2)8/h3-5H,1H2,2H3,(H,9,10)/b6-4+,7-5+
InChIKeyNGILBMIIRNNXLA-YDFGWWAZSA-N
MW192.67 g/mol
LogP2.42
Rot. Bonds3

About (3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid

(3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid (PubChem CID 154972761) has the molecular formula C7H9ClO2S and a molecular weight of 192.67 g/mol. Its IUPAC name is (3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid.

Molecular Properties

Compound Name(3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid
PubChem CID154972761
Molecular FormulaC7H9ClO2S
Molecular Weight192.67 g/mol
Exact Mass192.00
IUPAC Name(3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid
SMILESC=C/C(=C\C=C(/C)Cl)S(=O)O
InChIInChI=1S/C7H9ClO2S/c1-3-7(11(9)10)5-4-6(2)8/h3-5H,1H2,2H3,(H,9,10)/b6-4+,7-5+
InChIKeyNGILBMIIRNNXLA-YDFGWWAZSA-N
XLogP2.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.67
LogP ≤ 52.42
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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Related Compounds

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CID 145136507
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CID 142862418
6-chloro-3-methylhepta-3,5-dien-2-one
CID 123359720
6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 123985485
acetic acid;2-chlorobuta-1,3-diene
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(1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid
CID 89312834
(3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride
CID 155315731
1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinylpiperidine;2-methylpropane
CID 156877730
(4Z,6Z)-4,7-dichloro-2-methylocta-2,4,6-triene
CID 23272827
(3Z,5E)-2,6-dichlorohepta-1,3,5-triene
CID 89197889
(2E,4E)-2-chloro-5-methoxyhexa-2,4-diene
CID 122521311

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid?
The IUPAC name of (3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid (CID 154972761) is (3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid.
What is the SMILES notation for (3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid?
The canonical SMILES for (3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid is C=C/C(=C\C=C(/C)Cl)S(=O)O.
What is the InChIKey of (3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid?
The InChIKey is NGILBMIIRNNXLA-YDFGWWAZSA-N. The full InChI is InChI=1S/C7H9ClO2S/c1-3-7(11(9)10)5-4-6(2)8/h3-5H,1H2,2H3,(H,9,10)/b6-4+,7-5+.
What are the key properties of (3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid?
(3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid has a molecular weight of 192.67 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid is sourced from PubChem (CID 154972761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).