potassium (E)-2-methyl-6-sulfohex-2-enoate

C7H11KO5S — CID 87119545

IUPACpotassium (E)-2-methyl-6-sulfohex-2-enoate
SMILESC/C(=C\CCCS(=O)(=O)O)C(=O)[O-].[K+]
InChIInChI=1S/C7H12O5S.K/c1-6(7(8)9)4-2-3-5-13(10,11)12;/h4H,2-3,5H2,1H3,(H,8,9)(H,10,11,12);/q;+1/p-1/b6-4+;
InChIKeyFBSOFCDJBBJYKT-CVDVRWGVSA-M
MW246.32 g/mol
LogP-3.65
Rot. Bonds5

About potassium (E)-2-methyl-6-sulfohex-2-enoate

potassium (E)-2-methyl-6-sulfohex-2-enoate (PubChem CID 87119545) has the molecular formula C7H11KO5S and a molecular weight of 246.32 g/mol. Its IUPAC name is potassium (E)-2-methyl-6-sulfohex-2-enoate.

Molecular Properties

Compound Namepotassium (E)-2-methyl-6-sulfohex-2-enoate
PubChem CID87119545
Molecular FormulaC7H11KO5S
Molecular Weight246.32 g/mol
Exact Mass246.00
IUPAC Namepotassium (E)-2-methyl-6-sulfohex-2-enoate
SMILESC/C(=C\CCCS(=O)(=O)O)C(=O)[O-].[K+]
InChIInChI=1S/C7H12O5S.K/c1-6(7(8)9)4-2-3-5-13(10,11)12;/h4H,2-3,5H2,1H3,(H,8,9)(H,10,11,12);/q;+1/p-1/b6-4+;
InChIKeyFBSOFCDJBBJYKT-CVDVRWGVSA-M
XLogP-3.65
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 5-3.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-sulfohex-2-enoic acid
CID 53446312
2-methyl-6-sulfohex-2-enoic acid;polane
CID 173373712
5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate
CID 174230057
2-methyl-7-sulfohept-2-enoic acid
CID 57198486
(E)-2-methyl-6-(propylamino)hex-2-enoate
CID 23065085
6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 88652747
(E)-2-methylpent-2-enoate
CID 7006461
2-[2-(dimethylazaniumyl)ethyl]-5-sulfopent-2-enoate
CID 139762164
(E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate
CID 22024001
5-acetyloxypent-4-ene-1-sulfonic acid
CID 57154234
(E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate
CID 59271430
4-oxopentane-1-sulfonic acid
CID 58091797

Frequently Asked Questions

What is the IUPAC name of potassium (E)-2-methyl-6-sulfohex-2-enoate?
The IUPAC name of potassium (E)-2-methyl-6-sulfohex-2-enoate (CID 87119545) is potassium (E)-2-methyl-6-sulfohex-2-enoate.
What is the SMILES notation for potassium (E)-2-methyl-6-sulfohex-2-enoate?
The canonical SMILES for potassium (E)-2-methyl-6-sulfohex-2-enoate is C/C(=C\CCCS(=O)(=O)O)C(=O)[O-].[K+].
What is the InChIKey of potassium (E)-2-methyl-6-sulfohex-2-enoate?
The InChIKey is FBSOFCDJBBJYKT-CVDVRWGVSA-M. The full InChI is InChI=1S/C7H12O5S.K/c1-6(7(8)9)4-2-3-5-13(10,11)12;/h4H,2-3,5H2,1H3,(H,8,9)(H,10,11,12);/q;+1/p-1/b6-4+;.
What are the key properties of potassium (E)-2-methyl-6-sulfohex-2-enoate?
potassium (E)-2-methyl-6-sulfohex-2-enoate has a molecular weight of 246.32 g/mol, XLogP of -3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-2-methyl-6-sulfohex-2-enoate is sourced from PubChem (CID 87119545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).