(2S)-2-methylpentadecane-1-sulfonic acid

C16H34O3S — CID 121405460

IUPAC(2S)-2-methylpentadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCC[C@H](C)CS(=O)(=O)O
InChIInChI=1S/C16H34O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-20(17,18)19/h16H,3-15H2,1-2H3,(H,17,18,19)/t16-/m0/s1
InChIKeyGBDKDJZWBXEHEQ-INIZCTEOSA-N
MW306.51 g/mol
LogP5.21
Rot. Bonds14

About (2S)-2-methylpentadecane-1-sulfonic acid

(2S)-2-methylpentadecane-1-sulfonic acid (PubChem CID 121405460) has the molecular formula C16H34O3S and a molecular weight of 306.51 g/mol. Its IUPAC name is (2S)-2-methylpentadecane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-methylpentadecane-1-sulfonic acid
PubChem CID121405460
Molecular FormulaC16H34O3S
Molecular Weight306.51 g/mol
Exact Mass306.22
IUPAC Name(2S)-2-methylpentadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCC[C@H](C)CS(=O)(=O)O
InChIInChI=1S/C16H34O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-20(17,18)19/h16H,3-15H2,1-2H3,(H,17,18,19)/t16-/m0/s1
InChIKeyGBDKDJZWBXEHEQ-INIZCTEOSA-N
XLogP5.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.51
LogP ≤ 55.21
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

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11-methylhexadecan-1-ol;sulfuric acid
CID 87591913
10-methylhexadecan-1-ol;sulfuric acid
CID 87592711
dimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium
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2,6-dimethyldodecan-1-ol;sulfuric acid
CID 87950586
2-hexyl-3-methylbutane-1,4-disulfonic acid
CID 123852854
methanesulfonic acid;2-methylheptan-1-ol
CID 175345727
decan-2-amine;2-methylpropane-1-sulfonic acid
CID 161374900
pentadecane-2-sulfonic acid
CID 22415353

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methylpentadecane-1-sulfonic acid?
The IUPAC name of (2S)-2-methylpentadecane-1-sulfonic acid (CID 121405460) is (2S)-2-methylpentadecane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-methylpentadecane-1-sulfonic acid?
The canonical SMILES for (2S)-2-methylpentadecane-1-sulfonic acid is CCCCCCCCCCCCC[C@H](C)CS(=O)(=O)O.
What is the InChIKey of (2S)-2-methylpentadecane-1-sulfonic acid?
The InChIKey is GBDKDJZWBXEHEQ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H34O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-20(17,18)19/h16H,3-15H2,1-2H3,(H,17,18,19)/t16-/m0/s1.
What are the key properties of (2S)-2-methylpentadecane-1-sulfonic acid?
(2S)-2-methylpentadecane-1-sulfonic acid has a molecular weight of 306.51 g/mol, XLogP of 5.21, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methylpentadecane-1-sulfonic acid is sourced from PubChem (CID 121405460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).