decan-1-amine;2-sulfoacetic acid

C12H27NO5S — CID 172712791

IUPACdecan-1-amine;2-sulfoacetic acid
SMILESCCCCCCCCCCN.O=C(O)CS(=O)(=O)O
InChIInChI=1S/C10H23N.C2H4O5S/c1-2-3-4-5-6-7-8-9-10-11;3-2(4)1-8(5,6)7/h2-11H2,1H3;1H2,(H,3,4)(H,5,6,7)
InChIKeyFLRSCDBCXNRPSJ-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.04
Rot. Bonds10

About decan-1-amine;2-sulfoacetic acid

decan-1-amine;2-sulfoacetic acid (PubChem CID 172712791) has the molecular formula C12H27NO5S and a molecular weight of 297.42 g/mol. Its IUPAC name is decan-1-amine;2-sulfoacetic acid.

Molecular Properties

Compound Namedecan-1-amine;2-sulfoacetic acid
PubChem CID172712791
Molecular FormulaC12H27NO5S
Molecular Weight297.42 g/mol
Exact Mass297.16
IUPAC Namedecan-1-amine;2-sulfoacetic acid
SMILESCCCCCCCCCCN.O=C(O)CS(=O)(=O)O
InChIInChI=1S/C10H23N.C2H4O5S/c1-2-3-4-5-6-7-8-9-10-11;3-2(4)1-8(5,6)7/h2-11H2,1H3;1H2,(H,3,4)(H,5,6,7)
InChIKeyFLRSCDBCXNRPSJ-UHFFFAOYSA-N
XLogP2.04
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.04
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of decan-1-amine;2-sulfoacetic acid?
The IUPAC name of decan-1-amine;2-sulfoacetic acid (CID 172712791) is decan-1-amine;2-sulfoacetic acid.
What is the SMILES notation for decan-1-amine;2-sulfoacetic acid?
The canonical SMILES for decan-1-amine;2-sulfoacetic acid is CCCCCCCCCCN.O=C(O)CS(=O)(=O)O.
What is the InChIKey of decan-1-amine;2-sulfoacetic acid?
The InChIKey is FLRSCDBCXNRPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N.C2H4O5S/c1-2-3-4-5-6-7-8-9-10-11;3-2(4)1-8(5,6)7/h2-11H2,1H3;1H2,(H,3,4)(H,5,6,7).
What are the key properties of decan-1-amine;2-sulfoacetic acid?
decan-1-amine;2-sulfoacetic acid has a molecular weight of 297.42 g/mol, XLogP of 2.04, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decan-1-amine;2-sulfoacetic acid is sourced from PubChem (CID 172712791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).