CID 134793118

C16H16FNO3S — CID 134793118

IUPAC—
SMILESCc1cc(F)ccc1OC1CN([S+](=O)([O-])c2ccccc2)C1
InChIInChI=1S/C16H16FNO3S/c1-12-9-13(17)7-8-16(12)21-14-10-18(11-14)22(19,20)15-5-3-2-4-6-15/h2-9,14H,10-11H2,1H3
InChIKeyPQCVSOYZXICRKE-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.80
Rot. Bonds4

About CID 134793118

CID 134793118 (PubChem CID 134793118) has the molecular formula C16H16FNO3S and a molecular weight of 321.37 g/mol.

Molecular Properties

Compound NameCID 134793118
PubChem CID134793118
Molecular FormulaC16H16FNO3S
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Name—
SMILESCc1cc(F)ccc1OC1CN([S+](=O)([O-])c2ccccc2)C1
InChIInChI=1S/C16H16FNO3S/c1-12-9-13(17)7-8-16(12)21-14-10-18(11-14)22(19,20)15-5-3-2-4-6-15/h2-9,14H,10-11H2,1H3
InChIKeyPQCVSOYZXICRKE-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 134793118?
The IUPAC name of CID 134793118 (CID 134793118) is not available.
What is the SMILES notation for CID 134793118?
The canonical SMILES for CID 134793118 is Cc1cc(F)ccc1OC1CN([S+](=O)([O-])c2ccccc2)C1.
What is the InChIKey of CID 134793118?
The InChIKey is PQCVSOYZXICRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3S/c1-12-9-13(17)7-8-16(12)21-14-10-18(11-14)22(19,20)15-5-3-2-4-6-15/h2-9,14H,10-11H2,1H3.
What are the key properties of CID 134793118?
CID 134793118 has a molecular weight of 321.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134793118 is sourced from PubChem (CID 134793118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).