4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid

C19H28O9S — CID 58783030

IUPAC4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid
SMILESCCC(CC(C)(CC(=O)OCCO)C(=O)OCCO)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H28O9S/c1-3-14(15-4-6-16(7-5-15)29(24,25)26)12-19(2,18(23)28-11-9-21)13-17(22)27-10-8-20/h4-7,14,20-21H,3,8-13H2,1-2H3,(H,24,25,26)
InChIKeyAIOJPFXLKWZXJM-UHFFFAOYSA-N
MW432.49 g/mol
LogP1.28
Rot. Bonds12

About 4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid

4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid (PubChem CID 58783030) has the molecular formula C19H28O9S and a molecular weight of 432.49 g/mol. Its IUPAC name is 4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid
PubChem CID58783030
Molecular FormulaC19H28O9S
Molecular Weight432.49 g/mol
Exact Mass432.15
IUPAC Name4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid
SMILESCCC(CC(C)(CC(=O)OCCO)C(=O)OCCO)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H28O9S/c1-3-14(15-4-6-16(7-5-15)29(24,25)26)12-19(2,18(23)28-11-9-21)13-17(22)27-10-8-20/h4-7,14,20-21H,3,8-13H2,1-2H3,(H,24,25,26)
InChIKeyAIOJPFXLKWZXJM-UHFFFAOYSA-N
XLogP1.28
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate
CID 58782979
4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid
CID 89374139
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid
CID 91824235
4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid
CID 23382737
2-[4-[5-[4-(2-hydroxyethoxy)phenyl]-5-methylheptan-3-yl]phenoxy]ethanol
CID 118680088
4-(5-phenylhexan-3-yl)benzenesulfonic acid
CID 18731128
dipropyl 2-ethyl-2-methylbutanedioate
CID 57222519
dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate
CID 54130789
4-(5-iodo-5-methylhexan-3-yl)benzenesulfonohydrazide
CID 178130222
4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
CID 160658517
2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride
CID 158434881

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid?
The IUPAC name of 4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid (CID 58783030) is 4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid?
The canonical SMILES for 4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid is CCC(CC(C)(CC(=O)OCCO)C(=O)OCCO)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid?
The InChIKey is AIOJPFXLKWZXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O9S/c1-3-14(15-4-6-16(7-5-15)29(24,25)26)12-19(2,18(23)28-11-9-21)13-17(22)27-10-8-20/h4-7,14,20-21H,3,8-13H2,1-2H3,(H,24,25,26).
What are the key properties of 4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid?
4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid has a molecular weight of 432.49 g/mol, XLogP of 1.28, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid is sourced from PubChem (CID 58783030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).