3-formyl-1-oxopentadecane-3-sulfonic acid

C16H30O5S — CID 87795568

IUPAC3-formyl-1-oxopentadecane-3-sulfonic acid
SMILESCCCCCCCCCCCCC(C=O)(CC=O)S(=O)(=O)O
InChIInChI=1S/C16H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-16(15-18,13-14-17)22(19,20)21/h14-15H,2-13H2,1H3,(H,19,20,21)
InChIKeyKSMOPCAKDVDVHY-UHFFFAOYSA-N
MW334.48 g/mol
LogP3.71
Rot. Bonds15

About 3-formyl-1-oxopentadecane-3-sulfonic acid

3-formyl-1-oxopentadecane-3-sulfonic acid (PubChem CID 87795568) has the molecular formula C16H30O5S and a molecular weight of 334.48 g/mol. Its IUPAC name is 3-formyl-1-oxopentadecane-3-sulfonic acid.

Molecular Properties

Compound Name3-formyl-1-oxopentadecane-3-sulfonic acid
PubChem CID87795568
Molecular FormulaC16H30O5S
Molecular Weight334.48 g/mol
Exact Mass334.18
IUPAC Name3-formyl-1-oxopentadecane-3-sulfonic acid
SMILESCCCCCCCCCCCCC(C=O)(CC=O)S(=O)(=O)O
InChIInChI=1S/C16H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-16(15-18,13-14-17)22(19,20)21/h14-15H,2-13H2,1H3,(H,19,20,21)
InChIKeyKSMOPCAKDVDVHY-UHFFFAOYSA-N
XLogP3.71
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 175161908
3-formylpentane-3-sulfonic acid
CID 174571660
2-hydroxyundecane-2-sulfonic acid
CID 24797633
tricosane;trifluoromethanesulfonic acid
CID 161255361
sulfuric acid;tridecane
CID 91872702
13-dodecylpentacosan-13-amine;sulfuric acid
CID 173210525
8-heptylpentadecan-8-amine;sulfuric acid
CID 173205041
2-hydroxy-2-methylundecanal
CID 66038378
2,2-dimethylhexadecanal;2-hydroxyacetaldehyde
CID 121365643
9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid
CID 173110087
sodium;sulfuric acid;tetradecane
CID 170922474
8-fluorononadecane-8-sulfonic acid;N-methylmethanamine
CID 175161688

Frequently Asked Questions

What is the IUPAC name of 3-formyl-1-oxopentadecane-3-sulfonic acid?
The IUPAC name of 3-formyl-1-oxopentadecane-3-sulfonic acid (CID 87795568) is 3-formyl-1-oxopentadecane-3-sulfonic acid.
What is the SMILES notation for 3-formyl-1-oxopentadecane-3-sulfonic acid?
The canonical SMILES for 3-formyl-1-oxopentadecane-3-sulfonic acid is CCCCCCCCCCCCC(C=O)(CC=O)S(=O)(=O)O.
What is the InChIKey of 3-formyl-1-oxopentadecane-3-sulfonic acid?
The InChIKey is KSMOPCAKDVDVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-16(15-18,13-14-17)22(19,20)21/h14-15H,2-13H2,1H3,(H,19,20,21).
What are the key properties of 3-formyl-1-oxopentadecane-3-sulfonic acid?
3-formyl-1-oxopentadecane-3-sulfonic acid has a molecular weight of 334.48 g/mol, XLogP of 3.71, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-1-oxopentadecane-3-sulfonic acid is sourced from PubChem (CID 87795568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).