6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid

C9H16O6S — CID 174791166

IUPAC6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid
SMILESCC(=CCCCS(=O)(=O)OCCO)C(=O)O
InChIInChI=1S/C9H16O6S/c1-8(9(11)12)4-2-3-7-16(13,14)15-6-5-10/h4,10H,2-3,5-7H2,1H3,(H,11,12)
InChIKeyYKLFLGSQLMGWQA-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.14
Rot. Bonds8

About 6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid

6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid (PubChem CID 174791166) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is 6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid
PubChem CID174791166
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid
SMILESCC(=CCCCS(=O)(=O)OCCO)C(=O)O
InChIInChI=1S/C9H16O6S/c1-8(9(11)12)4-2-3-7-16(13,14)15-6-5-10/h4,10H,2-3,5-7H2,1H3,(H,11,12)
InChIKeyYKLFLGSQLMGWQA-UHFFFAOYSA-N
XLogP0.14
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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_1', '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
6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid
CID 91086450
2-methyl-7-sulfohept-2-enoic acid
CID 57198486
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
6-hydroxy-2-methylhex-2-enoic acid;2-methylpent-2-enoic acid
CID 173373377
(E)-6-ethoxy-2-methylhex-2-enoic acid
CID 87120210
6-(7-hydroxy-2-methylhept-2-enoyl)oxy-2-methylhex-2-enoic acid
CID 57086518
5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid
CID 57228316
(E)-7-bromo-2-methylhept-2-enoic acid
CID 87183825
2-methyl-6-(2-methylbut-2-enoyloxy)hex-2-enoic acid
CID 175363881
2-methyl-7-propoxyhept-2-enoic acid
CID 123969455

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid?
The IUPAC name of 6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid (CID 174791166) is 6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid.
What is the SMILES notation for 6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid?
The canonical SMILES for 6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid is CC(=CCCCS(=O)(=O)OCCO)C(=O)O.
What is the InChIKey of 6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid?
The InChIKey is YKLFLGSQLMGWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S/c1-8(9(11)12)4-2-3-7-16(13,14)15-6-5-10/h4,10H,2-3,5-7H2,1H3,(H,11,12).
What are the key properties of 6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid?
6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid has a molecular weight of 252.29 g/mol, XLogP of 0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethoxysulfonyl)-2-methylhex-2-enoic acid is sourced from PubChem (CID 174791166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).