2-amino-7-sulfoheptanoic acid

C7H15NO5S — CID 13150615

IUPAC2-amino-7-sulfoheptanoic acid
SMILESNC(CCCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C7H15NO5S/c8-6(7(9)10)4-2-1-3-5-14(11,12)13/h6H,1-5,8H2,(H,9,10)(H,11,12,13)
InChIKeyKJCWYZHOLYKFOH-UHFFFAOYSA-N
MW225.27 g/mol
LogP-0.15
Rot. Bonds7

About 2-amino-7-sulfoheptanoic acid

2-amino-7-sulfoheptanoic acid (PubChem CID 13150615) has the molecular formula C7H15NO5S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-amino-7-sulfoheptanoic acid.

Molecular Properties

Compound Name2-amino-7-sulfoheptanoic acid
PubChem CID13150615
Molecular FormulaC7H15NO5S
Molecular Weight225.27 g/mol
Exact Mass225.07
IUPAC Name2-amino-7-sulfoheptanoic acid
SMILESNC(CCCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C7H15NO5S/c8-6(7(9)10)4-2-1-3-5-14(11,12)13/h6H,1-5,8H2,(H,9,10)(H,11,12,13)
InChIKeyKJCWYZHOLYKFOH-UHFFFAOYSA-N
XLogP-0.15
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-0.15
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 2-amino-7-sulfoheptanoic acid?
The IUPAC name of 2-amino-7-sulfoheptanoic acid (CID 13150615) is 2-amino-7-sulfoheptanoic acid.
What is the SMILES notation for 2-amino-7-sulfoheptanoic acid?
The canonical SMILES for 2-amino-7-sulfoheptanoic acid is NC(CCCCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-amino-7-sulfoheptanoic acid?
The InChIKey is KJCWYZHOLYKFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO5S/c8-6(7(9)10)4-2-1-3-5-14(11,12)13/h6H,1-5,8H2,(H,9,10)(H,11,12,13).
What are the key properties of 2-amino-7-sulfoheptanoic acid?
2-amino-7-sulfoheptanoic acid has a molecular weight of 225.27 g/mol, XLogP of -0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-sulfoheptanoic acid is sourced from PubChem (CID 13150615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).