[3-fluoro-5-[(E)-2-phenylethenyl]-2-propylphenyl] hydrogen sulfite

C17H17FO3S — CID 170739083

IUPAC[3-fluoro-5-[(E)-2-phenylethenyl]-2-propylphenyl] hydrogen sulfite
SMILESCCCc1c(F)cc(/C=C/c2ccccc2)cc1OS(=O)O
InChIInChI=1S/C17H17FO3S/c1-2-6-15-16(18)11-14(12-17(15)21-22(19)20)10-9-13-7-4-3-5-8-13/h3-5,7-12H,2,6H2,1H3,(H,19,20)/b10-9+
InChIKeyNFXPCFRXOZCRNW-MDZDMXLPSA-N
MW320.38 g/mol
LogP4.46
Rot. Bonds6

About [3-fluoro-5-[(E)-2-phenylethenyl]-2-propylphenyl] hydrogen sulfite

[3-fluoro-5-[(E)-2-phenylethenyl]-2-propylphenyl] hydrogen sulfite (PubChem CID 170739083) has the molecular formula C17H17FO3S and a molecular weight of 320.38 g/mol. Its IUPAC name is [3-fluoro-5-[(E)-2-phenylethenyl]-2-propylphenyl] hydrogen sulfite.

Molecular Properties

Compound Name[3-fluoro-5-[(E)-2-phenylethenyl]-2-propylphenyl] hydrogen sulfite
PubChem CID170739083
Molecular FormulaC17H17FO3S
Molecular Weight320.38 g/mol
Exact Mass320.09
IUPAC Name[3-fluoro-5-[(E)-2-phenylethenyl]-2-propylphenyl] hydrogen sulfite
SMILESCCCc1c(F)cc(/C=C/c2ccccc2)cc1OS(=O)O
InChIInChI=1S/C17H17FO3S/c1-2-6-15-16(18)11-14(12-17(15)21-22(19)20)10-9-13-7-4-3-5-8-13/h3-5,7-12H,2,6H2,1H3,(H,19,20)/b10-9+
InChIKeyNFXPCFRXOZCRNW-MDZDMXLPSA-N
XLogP4.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[(E)-2-phenylethenyl]-2-propylphenyl] hydrogen sulfite?
The IUPAC name of [3-fluoro-5-[(E)-2-phenylethenyl]-2-propylphenyl] hydrogen sulfite (CID 170739083) is [3-fluoro-5-[(E)-2-phenylethenyl]-2-propylphenyl] hydrogen sulfite.
What is the SMILES notation for [3-fluoro-5-[(E)-2-phenylethenyl]-2-propylphenyl] hydrogen sulfite?
The canonical SMILES for [3-fluoro-5-[(E)-2-phenylethenyl]-2-propylphenyl] hydrogen sulfite is CCCc1c(F)cc(/C=C/c2ccccc2)cc1OS(=O)O.
What is the InChIKey of [3-fluoro-5-[(E)-2-phenylethenyl]-2-propylphenyl] hydrogen sulfite?
The InChIKey is NFXPCFRXOZCRNW-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H17FO3S/c1-2-6-15-16(18)11-14(12-17(15)21-22(19)20)10-9-13-7-4-3-5-8-13/h3-5,7-12H,2,6H2,1H3,(H,19,20)/b10-9+.
What are the key properties of [3-fluoro-5-[(E)-2-phenylethenyl]-2-propylphenyl] hydrogen sulfite?
[3-fluoro-5-[(E)-2-phenylethenyl]-2-propylphenyl] hydrogen sulfite has a molecular weight of 320.38 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[(E)-2-phenylethenyl]-2-propylphenyl] hydrogen sulfite is sourced from PubChem (CID 170739083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).