1-fluoro-4-[4-(trifluoromethyl)phenyl]benzene;2-phenylbenzenesulfonyl chloride

C25H17ClF4O2S — CID 158268887

IUPAC1-fluoro-4-[4-(trifluoromethyl)phenyl]benzene;2-phenylbenzenesulfonyl chloride
SMILESFc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)(Cl)c1ccccc1-c1ccccc1
InChIInChI=1S/C13H8F4.C12H9ClO2S/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15,16)17;13-16(14,15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-8H;1-9H
InChIKeyGIUDKKSNOJUJCI-UHFFFAOYSA-N
MW492.92 g/mol
LogP7.79
Rot. Bonds3

About 1-fluoro-4-[4-(trifluoromethyl)phenyl]benzene;2-phenylbenzenesulfonyl chloride

1-fluoro-4-[4-(trifluoromethyl)phenyl]benzene;2-phenylbenzenesulfonyl chloride (PubChem CID 158268887) has the molecular formula C25H17ClF4O2S and a molecular weight of 492.92 g/mol. Its IUPAC name is 1-fluoro-4-[4-(trifluoromethyl)phenyl]benzene;2-phenylbenzenesulfonyl chloride.

Molecular Properties

Compound Name1-fluoro-4-[4-(trifluoromethyl)phenyl]benzene;2-phenylbenzenesulfonyl chloride
PubChem CID158268887
Molecular FormulaC25H17ClF4O2S
Molecular Weight492.92 g/mol
Exact Mass492.06
IUPAC Name1-fluoro-4-[4-(trifluoromethyl)phenyl]benzene;2-phenylbenzenesulfonyl chloride
SMILESFc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)(Cl)c1ccccc1-c1ccccc1
InChIInChI=1S/C13H8F4.C12H9ClO2S/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15,16)17;13-16(14,15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-8H;1-9H
InChIKeyGIUDKKSNOJUJCI-UHFFFAOYSA-N
XLogP7.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.92
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-(trifluoromethyl)phenyl]benzene;2-phenylbenzenesulfonyl chloride?
The IUPAC name of 1-fluoro-4-[4-(trifluoromethyl)phenyl]benzene;2-phenylbenzenesulfonyl chloride (CID 158268887) is 1-fluoro-4-[4-(trifluoromethyl)phenyl]benzene;2-phenylbenzenesulfonyl chloride.
What is the SMILES notation for 1-fluoro-4-[4-(trifluoromethyl)phenyl]benzene;2-phenylbenzenesulfonyl chloride?
The canonical SMILES for 1-fluoro-4-[4-(trifluoromethyl)phenyl]benzene;2-phenylbenzenesulfonyl chloride is Fc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)(Cl)c1ccccc1-c1ccccc1.
What is the InChIKey of 1-fluoro-4-[4-(trifluoromethyl)phenyl]benzene;2-phenylbenzenesulfonyl chloride?
The InChIKey is GIUDKKSNOJUJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4.C12H9ClO2S/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15,16)17;13-16(14,15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-8H;1-9H.
What are the key properties of 1-fluoro-4-[4-(trifluoromethyl)phenyl]benzene;2-phenylbenzenesulfonyl chloride?
1-fluoro-4-[4-(trifluoromethyl)phenyl]benzene;2-phenylbenzenesulfonyl chloride has a molecular weight of 492.92 g/mol, XLogP of 7.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-(trifluoromethyl)phenyl]benzene;2-phenylbenzenesulfonyl chloride is sourced from PubChem (CID 158268887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).