3-methyloctadecane-2-sulfonic acid

C19H40O3S — CID 90874440

IUPAC3-methyloctadecane-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCC(C)C(C)S(=O)(=O)O
InChIInChI=1S/C19H40O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(3)23(20,21)22/h18-19H,4-17H2,1-3H3,(H,20,21,22)
InChIKeyVINMGKFJNQOZPP-UHFFFAOYSA-N
MW348.59 g/mol
LogP6.38
Rot. Bonds16

About 3-methyloctadecane-2-sulfonic acid

3-methyloctadecane-2-sulfonic acid (PubChem CID 90874440) has the molecular formula C19H40O3S and a molecular weight of 348.59 g/mol. Its IUPAC name is 3-methyloctadecane-2-sulfonic acid.

Molecular Properties

Compound Name3-methyloctadecane-2-sulfonic acid
PubChem CID90874440
Molecular FormulaC19H40O3S
Molecular Weight348.59 g/mol
Exact Mass348.27
IUPAC Name3-methyloctadecane-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCC(C)C(C)S(=O)(=O)O
InChIInChI=1S/C19H40O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(3)23(20,21)22/h18-19H,4-17H2,1-3H3,(H,20,21,22)
InChIKeyVINMGKFJNQOZPP-UHFFFAOYSA-N
XLogP6.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.59
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

pentadecane-2-sulfonic acid
CID 22415353
dodecane-2-sulfonic acid
CID 18963549
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
pentacosan-13-amine;sulfuric acid
CID 135341364
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
hydroxy-oxo-sulfanylidene-tetradecan-2-yl-λ6-sulfane
CID 154274925
3-methyltridecan-2-yl hydrogen sulfate
CID 134207540
1-hydroxyoctane-1-sulfonic acid
CID 22365526
dodecane-5-sulfonic acid
CID 87491021

Frequently Asked Questions

What is the IUPAC name of 3-methyloctadecane-2-sulfonic acid?
The IUPAC name of 3-methyloctadecane-2-sulfonic acid (CID 90874440) is 3-methyloctadecane-2-sulfonic acid.
What is the SMILES notation for 3-methyloctadecane-2-sulfonic acid?
The canonical SMILES for 3-methyloctadecane-2-sulfonic acid is CCCCCCCCCCCCCCCC(C)C(C)S(=O)(=O)O.
What is the InChIKey of 3-methyloctadecane-2-sulfonic acid?
The InChIKey is VINMGKFJNQOZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(3)23(20,21)22/h18-19H,4-17H2,1-3H3,(H,20,21,22).
What are the key properties of 3-methyloctadecane-2-sulfonic acid?
3-methyloctadecane-2-sulfonic acid has a molecular weight of 348.59 g/mol, XLogP of 6.38, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloctadecane-2-sulfonic acid is sourced from PubChem (CID 90874440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).