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672-31-1 molecular structure
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3-(pentafluoro-$l^{6}-sulfanyl)phenol

ChemBase ID: 93437
Molecular Formular: C6H5F5OS
Molecular Mass: 220.160316
Monoisotopic Mass: 219.99812688
SMILES and InChIs

SMILES:
S(c1cc(ccc1)O)(F)(F)(F)(F)F
Canonical SMILES:
Oc1cccc(c1)S(F)(F)(F)(F)F
InChI:
InChI=1S/C6H5F5OS/c7-13(8,9,10,11)6-3-1-2-5(12)4-6/h1-4,12H
InChIKey:
KVOACEHJTNSNBD-UHFFFAOYSA-N

Cite this record

CBID:93437 http://www.chembase.cn/molecule-93437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(pentafluoro-$l^{6}-sulfanyl)phenol
IUPAC Traditional name
3-(pentafluoro-$l^{6}-sulfanyl)phenol
Synonyms
3-(Pentafluorothio)phenol
3-Hydroxyphenylsulphur pentafluoride
CAS Number
672-31-1
MDL Number
MFCD03788515
PubChem SID
162080122
PubChem CID
2779201

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC0792 external link Add to cart Please log in.
Data Source Data ID
PubChem 2779201 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.337109  H Acceptors
H Donor LogD (pH = 5.5) 3.6385427 
LogD (pH = 7.4) 3.3124962  Log P 3.6448 
Molar Refractivity 40.7175 cm3 Polarizability 14.731241 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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