CID 134786605

C13H16FNO4S — CID 134786605

IUPAC—
SMILESCC[S+](=O)([O-])N1C[C@@H](CO)[C@@H]2Oc3c(F)cccc3[C@@H]21
InChIInChI=1S/C13H16FNO4S/c1-2-20(17,18)15-6-8(7-16)12-11(15)9-4-3-5-10(14)13(9)19-12/h3-5,8,11-12,16H,2,6-7H2,1H3/t8-,11-,12-/m0/s1
InChIKeyNECSZPWOMMVCCE-UWJYBYFXSA-N
MW301.34 g/mol
LogP1.12
Rot. Bonds3

About CID 134786605

CID 134786605 (PubChem CID 134786605) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol.

Molecular Properties

Compound NameCID 134786605
PubChem CID134786605
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name—
SMILESCC[S+](=O)([O-])N1C[C@@H](CO)[C@@H]2Oc3c(F)cccc3[C@@H]21
InChIInChI=1S/C13H16FNO4S/c1-2-20(17,18)15-6-8(7-16)12-11(15)9-4-3-5-10(14)13(9)19-12/h3-5,8,11-12,16H,2,6-7H2,1H3/t8-,11-,12-/m0/s1
InChIKeyNECSZPWOMMVCCE-UWJYBYFXSA-N
XLogP1.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134786605?
The IUPAC name of CID 134786605 (CID 134786605) is not available.
What is the SMILES notation for CID 134786605?
The canonical SMILES for CID 134786605 is CC[S+](=O)([O-])N1C[C@@H](CO)[C@@H]2Oc3c(F)cccc3[C@@H]21.
What is the InChIKey of CID 134786605?
The InChIKey is NECSZPWOMMVCCE-UWJYBYFXSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-2-20(17,18)15-6-8(7-16)12-11(15)9-4-3-5-10(14)13(9)19-12/h3-5,8,11-12,16H,2,6-7H2,1H3/t8-,11-,12-/m0/s1.
What are the key properties of CID 134786605?
CID 134786605 has a molecular weight of 301.34 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134786605 is sourced from PubChem (CID 134786605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).