2-methyl-6-sulfohex-2-enoic acid;polane

C7H14O5PoS — CID 173373712

IUPAC2-methyl-6-sulfohex-2-enoic acid;polane
SMILESCC(=CCCCS(=O)(=O)O)C(=O)O.[PoH2]
InChIInChI=1S/C7H12O5S.Po.2H/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);;;
InChIKeyYGFOXATXWMEEEL-UHFFFAOYSA-N
MW419.25 g/mol
LogP-0.23
Rot. Bonds5

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

2-methyl-6-sulfohex-2-enoic acid;polane (PubChem CID 173373712) has the molecular formula C7H14O5PoS and a molecular weight of 419.25 g/mol. Its IUPAC name is 2-methyl-6-sulfohex-2-enoic acid;polane.

Molecular Properties

Compound Name2-methyl-6-sulfohex-2-enoic acid;polane
PubChem CID173373712
Molecular FormulaC7H14O5PoS
Molecular Weight419.25 g/mol
Exact Mass419.04
IUPAC Name2-methyl-6-sulfohex-2-enoic acid;polane
SMILESCC(=CCCCS(=O)(=O)O)C(=O)O.[PoH2]
InChIInChI=1S/C7H12O5S.Po.2H/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);;;
InChIKeyYGFOXATXWMEEEL-UHFFFAOYSA-N
XLogP-0.23
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 5-0.23
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
CID 53446312
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
methane;2-methyl-6-silylhex-2-enoic acid
CID 173490194
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
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;polane?
The IUPAC name of 2-methyl-6-sulfohex-2-enoic acid;polane (CID 173373712) is 2-methyl-6-sulfohex-2-enoic acid;polane.
What is the SMILES notation for 2-methyl-6-sulfohex-2-enoic acid;polane?
The canonical SMILES for 2-methyl-6-sulfohex-2-enoic acid;polane is CC(=CCCCS(=O)(=O)O)C(=O)O.[PoH2].
What is the InChIKey of 2-methyl-6-sulfohex-2-enoic acid;polane?
The InChIKey is YGFOXATXWMEEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S.Po.2H/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;polane?
2-methyl-6-sulfohex-2-enoic acid;polane has a molecular weight of 419.25 g/mol, XLogP of -0.23, 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;polane is sourced from PubChem (CID 173373712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).