chloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium

C8H5ClF2NO2S+ — CID 143858481

IUPACchloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium
SMILESN#Cc1c(OC(F)F)cccc1[S+](O)Cl
InChIInChI=1S/C8H5ClF2NO2S/c9-15(13)7-3-1-2-6(5(7)4-12)14-8(10)11/h1-3,8,13H/q+1
InChIKeyICYMMGGQIGWKRA-UHFFFAOYSA-N
MW252.65 g/mol
LogP2.76
Rot. Bonds3

About chloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium

chloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium (PubChem CID 143858481) has the molecular formula C8H5ClF2NO2S+ and a molecular weight of 252.65 g/mol. Its IUPAC name is chloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium.

Molecular Properties

Compound Namechloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium
PubChem CID143858481
Molecular FormulaC8H5ClF2NO2S+
Molecular Weight252.65 g/mol
Exact Mass251.97
IUPAC Namechloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium
SMILESN#Cc1c(OC(F)F)cccc1[S+](O)Cl
InChIInChI=1S/C8H5ClF2NO2S/c9-15(13)7-3-1-2-6(5(7)4-12)14-8(10)11/h1-3,8,13H/q+1
InChIKeyICYMMGGQIGWKRA-UHFFFAOYSA-N
XLogP2.76
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethoxy)-6-fluorobenzonitrile
CID 23448361
2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile
CID 118808954
2-(2-bromopropanoyl)-6-(difluoromethoxy)benzonitrile
CID 170838169
2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile
CID 151235393
2-(3-chloro-2-cyanophenoxy)-2-fluoroacetic acid
CID 114322405
2-bromo-3-(difluoromethoxy)benzonitrile
CID 118996349
1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea
CID 174698629
2-amino-4-chloro-6-(difluoromethoxy)benzonitrile
CID 171011900
6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile
CID 171031844
8-(difluoromethoxy)naphthalene-1-carbonitrile
CID 118824832
2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile
CID 157238768
methyl 2-[3-[2-cyano-3-(difluoromethoxy)phenoxy]-2-pyridinyl]acetate
CID 178170316

Frequently Asked Questions

What is the IUPAC name of chloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium?
The IUPAC name of chloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium (CID 143858481) is chloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium.
What is the SMILES notation for chloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium?
The canonical SMILES for chloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium is N#Cc1c(OC(F)F)cccc1[S+](O)Cl.
What is the InChIKey of chloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium?
The InChIKey is ICYMMGGQIGWKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2NO2S/c9-15(13)7-3-1-2-6(5(7)4-12)14-8(10)11/h1-3,8,13H/q+1.
What are the key properties of chloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium?
chloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium has a molecular weight of 252.65 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium is sourced from PubChem (CID 143858481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).