(2E,4E)-1,5,6-trimethoxyhepta-2,4,6-triene-3-sulfonyl chloride

C10H15ClO5S — CID 121314959

IUPAC(2E,4E)-1,5,6-trimethoxyhepta-2,4,6-triene-3-sulfonyl chloride
SMILESC=C(OC)/C(=C\C(=C/COC)S(=O)(=O)Cl)OC
InChIInChI=1S/C10H15ClO5S/c1-8(15-3)10(16-4)7-9(5-6-14-2)17(11,12)13/h5,7H,1,6H2,2-4H3/b9-5+,10-7+
InChIKeyXIWQFQFXXPWHGV-FWMCCXIMSA-N
MW282.75 g/mol
LogP1.78
Rot. Bonds7

About (2E,4E)-1,5,6-trimethoxyhepta-2,4,6-triene-3-sulfonyl chloride

(2E,4E)-1,5,6-trimethoxyhepta-2,4,6-triene-3-sulfonyl chloride (PubChem CID 121314959) has the molecular formula C10H15ClO5S and a molecular weight of 282.75 g/mol. Its IUPAC name is (2E,4E)-1,5,6-trimethoxyhepta-2,4,6-triene-3-sulfonyl chloride.

Molecular Properties

Compound Name(2E,4E)-1,5,6-trimethoxyhepta-2,4,6-triene-3-sulfonyl chloride
PubChem CID121314959
Molecular FormulaC10H15ClO5S
Molecular Weight282.75 g/mol
Exact Mass282.03
IUPAC Name(2E,4E)-1,5,6-trimethoxyhepta-2,4,6-triene-3-sulfonyl chloride
SMILESC=C(OC)/C(=C\C(=C/COC)S(=O)(=O)Cl)OC
InChIInChI=1S/C10H15ClO5S/c1-8(15-3)10(16-4)7-9(5-6-14-2)17(11,12)13/h5,7H,1,6H2,2-4H3/b9-5+,10-7+
InChIKeyXIWQFQFXXPWHGV-FWMCCXIMSA-N
XLogP1.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-4,5-dimethoxyhexa-1,3,5-trien-2-amine
CID 143245209
(1E,3E,4E)-3-ethylidene-5,6-dimethoxy-2-propan-2-ylhepta-1,4,6-trien-1-ol;2-methylpropane
CID 156877716
(3E)-4-chloro-5-methoxyhexa-3,5-dien-2-ol
CID 167199503
1,4-dimethoxy-2-methylsulfonylbut-2-ene
CID 54174822
2-methoxypenta-1,3-dien-3-yl phosphanylformate
CID 90916545
(Z)-3-hydroxy-5-methoxypent-3-en-2-one
CID 6439831
(3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal
CID 88612999
2,4-dimethoxy-5-methylidenehepta-1,3-diene
CID 123258138
2-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene
CID 54165566
(3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane
CID 142423701
ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene
CID 143447893
6-(chloromethyl)-8-methoxy-2-methylocta-1,6-dien-3-ol
CID 72740292

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1,5,6-trimethoxyhepta-2,4,6-triene-3-sulfonyl chloride?
The IUPAC name of (2E,4E)-1,5,6-trimethoxyhepta-2,4,6-triene-3-sulfonyl chloride (CID 121314959) is (2E,4E)-1,5,6-trimethoxyhepta-2,4,6-triene-3-sulfonyl chloride.
What is the SMILES notation for (2E,4E)-1,5,6-trimethoxyhepta-2,4,6-triene-3-sulfonyl chloride?
The canonical SMILES for (2E,4E)-1,5,6-trimethoxyhepta-2,4,6-triene-3-sulfonyl chloride is C=C(OC)/C(=C\C(=C/COC)S(=O)(=O)Cl)OC.
What is the InChIKey of (2E,4E)-1,5,6-trimethoxyhepta-2,4,6-triene-3-sulfonyl chloride?
The InChIKey is XIWQFQFXXPWHGV-FWMCCXIMSA-N. The full InChI is InChI=1S/C10H15ClO5S/c1-8(15-3)10(16-4)7-9(5-6-14-2)17(11,12)13/h5,7H,1,6H2,2-4H3/b9-5+,10-7+.
What are the key properties of (2E,4E)-1,5,6-trimethoxyhepta-2,4,6-triene-3-sulfonyl chloride?
(2E,4E)-1,5,6-trimethoxyhepta-2,4,6-triene-3-sulfonyl chloride has a molecular weight of 282.75 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1,5,6-trimethoxyhepta-2,4,6-triene-3-sulfonyl chloride is sourced from PubChem (CID 121314959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).