13-aminotridecane-2-sulfonic acid

C13H29NO3S — CID 142636781

IUPAC13-aminotridecane-2-sulfonic acid
SMILESCC(CCCCCCCCCCCN)S(=O)(=O)O
InChIInChI=1S/C13H29NO3S/c1-13(18(15,16)17)11-9-7-5-3-2-4-6-8-10-12-14/h13H,2-12,14H2,1H3,(H,15,16,17)
InChIKeyZTWZEMBKYQNHHK-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.12
Rot. Bonds12

About 13-aminotridecane-2-sulfonic acid

13-aminotridecane-2-sulfonic acid (PubChem CID 142636781) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 13-aminotridecane-2-sulfonic acid.

Molecular Properties

Compound Name13-aminotridecane-2-sulfonic acid
PubChem CID142636781
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Name13-aminotridecane-2-sulfonic acid
SMILESCC(CCCCCCCCCCCN)S(=O)(=O)O
InChIInChI=1S/C13H29NO3S/c1-13(18(15,16)17)11-9-7-5-3-2-4-6-8-10-12-14/h13H,2-12,14H2,1H3,(H,15,16,17)
InChIKeyZTWZEMBKYQNHHK-UHFFFAOYSA-N
XLogP3.12
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

tetradecane-2,13-disulfonic acid
CID 155491142
pentadecane-2-sulfonic acid
CID 22415353
dodecane-2-sulfonic acid
CID 18963549
4-aminobutane-2-sulfonic acid;phosphoric acid
CID 175430155
6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid
CID 175529439
3,7-diaminoheptane-1-sulfonic acid
CID 175135376
(2R)-1-aminopropane-2-sulfonic acid
CID 55285188
(8S)-nonane-1,8-diamine
CID 87205838
decane-1,9-diamine
CID 23448369
undecane-1,10-diamine
CID 140782210
butane-1,4-diamine;methanesulfonic acid
CID 160759082
potassium 1-aminopropane-2-sulfonic acid
CID 23077128

Frequently Asked Questions

What is the IUPAC name of 13-aminotridecane-2-sulfonic acid?
The IUPAC name of 13-aminotridecane-2-sulfonic acid (CID 142636781) is 13-aminotridecane-2-sulfonic acid.
What is the SMILES notation for 13-aminotridecane-2-sulfonic acid?
The canonical SMILES for 13-aminotridecane-2-sulfonic acid is CC(CCCCCCCCCCCN)S(=O)(=O)O.
What is the InChIKey of 13-aminotridecane-2-sulfonic acid?
The InChIKey is ZTWZEMBKYQNHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S/c1-13(18(15,16)17)11-9-7-5-3-2-4-6-8-10-12-14/h13H,2-12,14H2,1H3,(H,15,16,17).
What are the key properties of 13-aminotridecane-2-sulfonic acid?
13-aminotridecane-2-sulfonic acid has a molecular weight of 279.45 g/mol, XLogP of 3.12, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-aminotridecane-2-sulfonic acid is sourced from PubChem (CID 142636781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).