3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid

C16H32O5S — CID 87115641

IUPAC3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid
SMILESCCCCCCCCCCCC(=O)C(CC)(CO)S(=O)(=O)O
InChIInChI=1S/C16H32O5S/c1-3-5-6-7-8-9-10-11-12-13-15(18)16(4-2,14-17)22(19,20)21/h17H,3-14H2,1-2H3,(H,19,20,21)
InChIKeySMZNGBRQIZUSKC-UHFFFAOYSA-N
MW336.49 g/mol
LogP3.51
Rot. Bonds14

About 3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid

3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid (PubChem CID 87115641) has the molecular formula C16H32O5S and a molecular weight of 336.49 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid
PubChem CID87115641
Molecular FormulaC16H32O5S
Molecular Weight336.49 g/mol
Exact Mass336.20
IUPAC Name3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid
SMILESCCCCCCCCCCCC(=O)C(CC)(CO)S(=O)(=O)O
InChIInChI=1S/C16H32O5S/c1-3-5-6-7-8-9-10-11-12-13-15(18)16(4-2,14-17)22(19,20)21/h17H,3-14H2,1-2H3,(H,19,20,21)
InChIKeySMZNGBRQIZUSKC-UHFFFAOYSA-N
XLogP3.51
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride
CID 174412314
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
sodium 1-hydroxy-2-methyl-3-oxooctadecane-2-sulfonate
CID 118167561
sodium 1-hydroxy-2-methyl-3-oxoicosane-2-sulfonate
CID 87431853
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
CID 139653095
2-fluoro-2-methyldecan-3-one
CID 14645302
3-ethyl-3-hydroxydecan-4-one
CID 103446891
2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid
CID 173041865
tricosane;trifluoromethanesulfonic acid
CID 161255361
11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
CID 87559489
8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione
CID 87496374
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
CID 87535938

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid?
The IUPAC name of 3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid (CID 87115641) is 3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid.
What is the SMILES notation for 3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid?
The canonical SMILES for 3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid is CCCCCCCCCCCC(=O)C(CC)(CO)S(=O)(=O)O.
What is the InChIKey of 3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid?
The InChIKey is SMZNGBRQIZUSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O5S/c1-3-5-6-7-8-9-10-11-12-13-15(18)16(4-2,14-17)22(19,20)21/h17H,3-14H2,1-2H3,(H,19,20,21).
What are the key properties of 3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid?
3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid has a molecular weight of 336.49 g/mol, XLogP of 3.51, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid is sourced from PubChem (CID 87115641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).