1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene

C19H13FO2S — CID 134065711

IUPAC1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene
SMILESO=S(=O)(CC#Cc1ccccc1)c1ccc(F)c2ccccc12
InChIInChI=1S/C19H13FO2S/c20-18-12-13-19(17-11-5-4-10-16(17)18)23(21,22)14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-13H,14H2
InChIKeyGMHHNKYDBYMPFM-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.80
Rot. Bonds2

About 1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene

1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene (PubChem CID 134065711) has the molecular formula C19H13FO2S and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene.

Molecular Properties

Compound Name1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene
PubChem CID134065711
Molecular FormulaC19H13FO2S
Molecular Weight324.38 g/mol
Exact Mass324.06
IUPAC Name1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene
SMILESO=S(=O)(CC#Cc1ccccc1)c1ccc(F)c2ccccc12
InChIInChI=1S/C19H13FO2S/c20-18-12-13-19(17-11-5-4-10-16(17)18)23(21,22)14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-13H,14H2
InChIKeyGMHHNKYDBYMPFM-UHFFFAOYSA-N
XLogP3.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene?
The IUPAC name of 1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene (CID 134065711) is 1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene.
What is the SMILES notation for 1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene?
The canonical SMILES for 1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene is O=S(=O)(CC#Cc1ccccc1)c1ccc(F)c2ccccc12.
What is the InChIKey of 1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene?
The InChIKey is GMHHNKYDBYMPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FO2S/c20-18-12-13-19(17-11-5-4-10-16(17)18)23(21,22)14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-13H,14H2.
What are the key properties of 1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene?
1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene has a molecular weight of 324.38 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene is sourced from PubChem (CID 134065711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).