3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile

C14H8ClF2NOS — CID 115477489

IUPAC3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(CS(=O)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H8ClF2NOS/c15-13-6-12(1-2-14(13)17)20(19)8-10-3-9(7-18)4-11(16)5-10/h1-6H,8H2
InChIKeyRHUPZMDTSMGHRO-UHFFFAOYSA-N
MW311.74 g/mol
LogP3.80
Rot. Bonds3

About 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile

3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile (PubChem CID 115477489) has the molecular formula C14H8ClF2NOS and a molecular weight of 311.74 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile
PubChem CID115477489
Molecular FormulaC14H8ClF2NOS
Molecular Weight311.74 g/mol
Exact Mass311.00
IUPAC Name3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(CS(=O)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H8ClF2NOS/c15-13-6-12(1-2-14(13)17)20(19)8-10-3-9(7-18)4-11(16)5-10/h1-6H,8H2
InChIKeyRHUPZMDTSMGHRO-UHFFFAOYSA-N
XLogP3.80
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile (CID 115477489) is 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(CS(=O)c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile?
The InChIKey is RHUPZMDTSMGHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF2NOS/c15-13-6-12(1-2-14(13)17)20(19)8-10-3-9(7-18)4-11(16)5-10/h1-6H,8H2.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile?
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile has a molecular weight of 311.74 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile is sourced from PubChem (CID 115477489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).