CID 23655563

C16H11FO3S2 — CID 23655563

IUPAC—
SMILESC1=C2C(=[S+]c3ccccc32)c2ccccc2C1.O=S(=O)([O-])F
InChIInChI=1S/C16H11S.FHO3S/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14;1-5(2,3)4/h1-8,10H,9H2;(H,2,3,4)/q+1;/p-1
InChIKeyPCZQZGOKAWWRHC-UHFFFAOYSA-M
MW334.39 g/mol
LogP2.72
Rot. Bonds

About CID 23655563

CID 23655563 (PubChem CID 23655563) has the molecular formula C16H11FO3S2 and a molecular weight of 334.39 g/mol.

Molecular Properties

Compound NameCID 23655563
PubChem CID23655563
Molecular FormulaC16H11FO3S2
Molecular Weight334.39 g/mol
Exact Mass334.01
IUPAC Name—
SMILESC1=C2C(=[S+]c3ccccc32)c2ccccc2C1.O=S(=O)([O-])F
InChIInChI=1S/C16H11S.FHO3S/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14;1-5(2,3)4/h1-8,10H,9H2;(H,2,3,4)/q+1;/p-1
InChIKeyPCZQZGOKAWWRHC-UHFFFAOYSA-M
XLogP2.72
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 23655563?
The IUPAC name of CID 23655563 (CID 23655563) is not available.
What is the SMILES notation for CID 23655563?
The canonical SMILES for CID 23655563 is C1=C2C(=[S+]c3ccccc32)c2ccccc2C1.O=S(=O)([O-])F.
What is the InChIKey of CID 23655563?
The InChIKey is PCZQZGOKAWWRHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11S.FHO3S/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14;1-5(2,3)4/h1-8,10H,9H2;(H,2,3,4)/q+1;/p-1.
What are the key properties of CID 23655563?
CID 23655563 has a molecular weight of 334.39 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23655563 is sourced from PubChem (CID 23655563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).