CID 173090456

C18H13ClF2O4S — CID 173090456

IUPAC—
SMILESFc1ccc(-c2cccc(S)c2-c2ccc(F)cc2)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C18H12F2S.ClHO4/c19-14-8-4-12(5-9-14)16-2-1-3-17(21)18(16)13-6-10-15(20)11-7-13;2-1(3,4)5/h1-11,21H;(H,2,3,4,5)
InChIKeyVVEMLJRKUSDAMK-UHFFFAOYSA-N
MW398.81 g/mol
LogP1.46
Rot. Bonds2

About CID 173090456

CID 173090456 (PubChem CID 173090456) has the molecular formula C18H13ClF2O4S and a molecular weight of 398.81 g/mol.

Molecular Properties

Compound NameCID 173090456
PubChem CID173090456
Molecular FormulaC18H13ClF2O4S
Molecular Weight398.81 g/mol
Exact Mass398.02
IUPAC Name—
SMILESFc1ccc(-c2cccc(S)c2-c2ccc(F)cc2)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C18H12F2S.ClHO4/c19-14-8-4-12(5-9-14)16-2-1-3-17(21)18(16)13-6-10-15(20)11-7-13;2-1(3,4)5/h1-11,21H;(H,2,3,4,5)
InChIKeyVVEMLJRKUSDAMK-UHFFFAOYSA-N
XLogP1.46
TPSA89.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173090456?
The IUPAC name of CID 173090456 (CID 173090456) is not available.
What is the SMILES notation for CID 173090456?
The canonical SMILES for CID 173090456 is Fc1ccc(-c2cccc(S)c2-c2ccc(F)cc2)cc1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of CID 173090456?
The InChIKey is VVEMLJRKUSDAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2S.ClHO4/c19-14-8-4-12(5-9-14)16-2-1-3-17(21)18(16)13-6-10-15(20)11-7-13;2-1(3,4)5/h1-11,21H;(H,2,3,4,5).
What are the key properties of CID 173090456?
CID 173090456 has a molecular weight of 398.81 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173090456 is sourced from PubChem (CID 173090456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).