(2S)-2-amino-7-fluoro-4-sulfoheptanoic acid

C7H14FNO5S — CID 52935941

IUPAC(2S)-2-amino-7-fluoro-4-sulfoheptanoic acid
SMILESN[C@@H](CC(CCCF)S(=O)(=O)O)C(=O)O
InChIInChI=1S/C7H14FNO5S/c8-3-1-2-5(15(12,13)14)4-6(9)7(10)11/h5-6H,1-4,9H2,(H,10,11)(H,12,13,14)/t5?,6-/m0/s1
InChIKeyRYGYERCTYMEUGC-GDVGLLTNSA-N
MW243.26 g/mol
LogP-0.21
Rot. Bonds7

About (2S)-2-amino-7-fluoro-4-sulfoheptanoic acid

(2S)-2-amino-7-fluoro-4-sulfoheptanoic acid (PubChem CID 52935941) has the molecular formula C7H14FNO5S and a molecular weight of 243.26 g/mol. Its IUPAC name is (2S)-2-amino-7-fluoro-4-sulfoheptanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-7-fluoro-4-sulfoheptanoic acid
PubChem CID52935941
Molecular FormulaC7H14FNO5S
Molecular Weight243.26 g/mol
Exact Mass243.06
IUPAC Name(2S)-2-amino-7-fluoro-4-sulfoheptanoic acid
SMILESN[C@@H](CC(CCCF)S(=O)(=O)O)C(=O)O
InChIInChI=1S/C7H14FNO5S/c8-3-1-2-5(15(12,13)14)4-6(9)7(10)11/h5-6H,1-4,9H2,(H,10,11)(H,12,13,14)/t5?,6-/m0/s1
InChIKeyRYGYERCTYMEUGC-GDVGLLTNSA-N
XLogP-0.21
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-7-fluoro-4-sulfoheptanoic acid?
The IUPAC name of (2S)-2-amino-7-fluoro-4-sulfoheptanoic acid (CID 52935941) is (2S)-2-amino-7-fluoro-4-sulfoheptanoic acid.
What is the SMILES notation for (2S)-2-amino-7-fluoro-4-sulfoheptanoic acid?
The canonical SMILES for (2S)-2-amino-7-fluoro-4-sulfoheptanoic acid is N[C@@H](CC(CCCF)S(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-7-fluoro-4-sulfoheptanoic acid?
The InChIKey is RYGYERCTYMEUGC-GDVGLLTNSA-N. The full InChI is InChI=1S/C7H14FNO5S/c8-3-1-2-5(15(12,13)14)4-6(9)7(10)11/h5-6H,1-4,9H2,(H,10,11)(H,12,13,14)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-amino-7-fluoro-4-sulfoheptanoic acid?
(2S)-2-amino-7-fluoro-4-sulfoheptanoic acid has a molecular weight of 243.26 g/mol, XLogP of -0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-7-fluoro-4-sulfoheptanoic acid is sourced from PubChem (CID 52935941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).