1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene

C14H13FO2S3 — CID 154664356

IUPAC1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene
SMILESCSSc1cccc(CS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C14H13FO2S3/c1-18-19-13-4-2-3-11(9-13)10-20(16,17)14-7-5-12(15)6-8-14/h2-9H,10H2,1H3
InChIKeyFWVIVHAFSPOVLX-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.17
Rot. Bonds5

About 1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene

1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene (PubChem CID 154664356) has the molecular formula C14H13FO2S3 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene.

Molecular Properties

Compound Name1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene
PubChem CID154664356
Molecular FormulaC14H13FO2S3
Molecular Weight328.46 g/mol
Exact Mass328.01
IUPAC Name1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene
SMILESCSSc1cccc(CS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C14H13FO2S3/c1-18-19-13-4-2-3-11(9-13)10-20(16,17)14-7-5-12(15)6-8-14/h2-9H,10H2,1H3
InChIKeyFWVIVHAFSPOVLX-UHFFFAOYSA-N
XLogP4.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene?
The IUPAC name of 1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene (CID 154664356) is 1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene.
What is the SMILES notation for 1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene?
The canonical SMILES for 1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene is CSSc1cccc(CS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene?
The InChIKey is FWVIVHAFSPOVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FO2S3/c1-18-19-13-4-2-3-11(9-13)10-20(16,17)14-7-5-12(15)6-8-14/h2-9H,10H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene?
1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene has a molecular weight of 328.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene is sourced from PubChem (CID 154664356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).