1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene

C19H12ClF3O2S — CID 159486903

IUPAC1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene
SMILESO=S(=O)(Cc1cc(-c2ccccc2)c(F)cc1F)c1cccc(Cl)c1F
InChIInChI=1S/C19H12ClF3O2S/c20-15-7-4-8-18(19(15)23)26(24,25)11-13-9-14(17(22)10-16(13)21)12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyUDGZQSYNWTYAPK-UHFFFAOYSA-N
MW396.82 g/mol
LogP5.40
Rot. Bonds4

About 1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene

1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene (PubChem CID 159486903) has the molecular formula C19H12ClF3O2S and a molecular weight of 396.82 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene
PubChem CID159486903
Molecular FormulaC19H12ClF3O2S
Molecular Weight396.82 g/mol
Exact Mass396.02
IUPAC Name1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene
SMILESO=S(=O)(Cc1cc(-c2ccccc2)c(F)cc1F)c1cccc(Cl)c1F
InChIInChI=1S/C19H12ClF3O2S/c20-15-7-4-8-18(19(15)23)26(24,25)11-13-9-14(17(22)10-16(13)21)12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyUDGZQSYNWTYAPK-UHFFFAOYSA-N
XLogP5.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.82
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene (CID 159486903) is 1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene is O=S(=O)(Cc1cc(-c2ccccc2)c(F)cc1F)c1cccc(Cl)c1F.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene?
The InChIKey is UDGZQSYNWTYAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3O2S/c20-15-7-4-8-18(19(15)23)26(24,25)11-13-9-14(17(22)10-16(13)21)12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of 1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene?
1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene has a molecular weight of 396.82 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene is sourced from PubChem (CID 159486903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).