(1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate

C15H23NO4S — CID 57236397

IUPAC(1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate
SMILESCCCCC(c1ccccc1)C(CC(N)=O)OS(C)(=O)=O
InChIInChI=1S/C15H23NO4S/c1-3-4-10-13(12-8-6-5-7-9-12)14(11-15(16)17)20-21(2,18)19/h5-9,13-14H,3-4,10-11H2,1-2H3,(H2,16,17)
InChIKeySCRKTOASTPCANW-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.18
Rot. Bonds9

About (1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate

(1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate (PubChem CID 57236397) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is (1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate.

Molecular Properties

Compound Name(1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate
PubChem CID57236397
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name(1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate
SMILESCCCCC(c1ccccc1)C(CC(N)=O)OS(C)(=O)=O
InChIInChI=1S/C15H23NO4S/c1-3-4-10-13(12-8-6-5-7-9-12)14(11-15(16)17)20-21(2,18)19/h5-9,13-14H,3-4,10-11H2,1-2H3,(H2,16,17)
InChIKeySCRKTOASTPCANW-UHFFFAOYSA-N
XLogP2.18
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate?
The IUPAC name of (1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate (CID 57236397) is (1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate.
What is the SMILES notation for (1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate?
The canonical SMILES for (1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate is CCCCC(c1ccccc1)C(CC(N)=O)OS(C)(=O)=O.
What is the InChIKey of (1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate?
The InChIKey is SCRKTOASTPCANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-3-4-10-13(12-8-6-5-7-9-12)14(11-15(16)17)20-21(2,18)19/h5-9,13-14H,3-4,10-11H2,1-2H3,(H2,16,17).
What are the key properties of (1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate?
(1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate has a molecular weight of 313.42 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate is sourced from PubChem (CID 57236397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).