CID 121362412

C6H2F5NO2S — CID 121362412

IUPAC—
SMILESFc1cc(F)c(F)c(F)c1F.N=S(=O)=O
InChIInChI=1S/C6HF5.HNO2S/c7-2-1-3(8)5(10)6(11)4(2)9;1-4(2)3/h1H;1H
InChIKeySQRWJTCCANOFDK-UHFFFAOYSA-N
MW247.14 g/mol
LogP2.01
Rot. Bonds

About CID 121362412

CID 121362412 (PubChem CID 121362412) has the molecular formula C6H2F5NO2S and a molecular weight of 247.14 g/mol.

Molecular Properties

Compound NameCID 121362412
PubChem CID121362412
Molecular FormulaC6H2F5NO2S
Molecular Weight247.14 g/mol
Exact Mass246.97
IUPAC Name—
SMILESFc1cc(F)c(F)c(F)c1F.N=S(=O)=O
InChIInChI=1S/C6HF5.HNO2S/c7-2-1-3(8)5(10)6(11)4(2)9;1-4(2)3/h1H;1H
InChIKeySQRWJTCCANOFDK-UHFFFAOYSA-N
XLogP2.01
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 121362412?
The IUPAC name of CID 121362412 (CID 121362412) is not available.
What is the SMILES notation for CID 121362412?
The canonical SMILES for CID 121362412 is Fc1cc(F)c(F)c(F)c1F.N=S(=O)=O.
What is the InChIKey of CID 121362412?
The InChIKey is SQRWJTCCANOFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF5.HNO2S/c7-2-1-3(8)5(10)6(11)4(2)9;1-4(2)3/h1H;1H.
What are the key properties of CID 121362412?
CID 121362412 has a molecular weight of 247.14 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 121362412 is sourced from PubChem (CID 121362412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).