2-methyl-6-sulfohex-2-enoic acid

C7H12O5S — CID 53446312

IUPAC2-methyl-6-sulfohex-2-enoic acid
SMILESCC(=CCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C7H12O5S/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)
InChIKeyLSRPLKNLQGMCNR-UHFFFAOYSA-N
MW208.23 g/mol
LogP0.69
Rot. Bonds5

About 2-methyl-6-sulfohex-2-enoic acid

2-methyl-6-sulfohex-2-enoic acid (PubChem CID 53446312) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 2-methyl-6-sulfohex-2-enoic acid.

Molecular Properties

Compound Name2-methyl-6-sulfohex-2-enoic acid
PubChem CID53446312
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name2-methyl-6-sulfohex-2-enoic acid
SMILESCC(=CCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C7H12O5S/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)
InChIKeyLSRPLKNLQGMCNR-UHFFFAOYSA-N
XLogP0.69
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;polane
CID 173373712
2-methyl-7-sulfohept-2-enoic acid
CID 57198486
potassium (E)-2-methyl-6-sulfohex-2-enoate
CID 87119545
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid
CID 174791166
(E)-7-bromo-2-methylhept-2-enoic acid
CID 87183825
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
methane;2-methyl-6-silylhex-2-enoic acid
CID 173490194
(E)-2-methylnon-2-enedioic acid
CID 87072449
8-amino-2-methyloct-2-enoic acid
CID 90963841

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-sulfohex-2-enoic acid?
The IUPAC name of 2-methyl-6-sulfohex-2-enoic acid (CID 53446312) is 2-methyl-6-sulfohex-2-enoic acid.
What is the SMILES notation for 2-methyl-6-sulfohex-2-enoic acid?
The canonical SMILES for 2-methyl-6-sulfohex-2-enoic acid is CC(=CCCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-6-sulfohex-2-enoic acid?
The InChIKey is LSRPLKNLQGMCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/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).
What are the key properties of 2-methyl-6-sulfohex-2-enoic acid?
2-methyl-6-sulfohex-2-enoic acid has a molecular weight of 208.23 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-sulfohex-2-enoic acid is sourced from PubChem (CID 53446312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).