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7748-20-1 molecular structure
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(4-{[4-(hydroxymethyl)phenyl]disulfanyl}phenyl)methanol

ChemBase ID: 52908
Molecular Formular: C14H14O2S2
Molecular Mass: 278.38976
Monoisotopic Mass: 278.04352169
SMILES and InChIs

SMILES:
c1cc(ccc1CO)SSc1ccc(cc1)CO
Canonical SMILES:
OCc1ccc(cc1)SSc1ccc(cc1)CO
InChI:
InChI=1S/C14H14O2S2/c15-9-11-1-5-13(6-2-11)17-18-14-7-3-12(10-16)4-8-14/h1-8,15-16H,9-10H2
InChIKey:
CITNLQICZFPYKK-UHFFFAOYSA-N

Cite this record

CBID:52908 http://www.chembase.cn/molecule-52908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-{[4-(hydroxymethyl)phenyl]disulfanyl}phenyl)methanol
IUPAC Traditional name
(4-{[4-(hydroxymethyl)phenyl]disulfanyl}phenyl)methanol
Synonyms
4,4'-Disulfanediylbis(4,1-phenylene)dimethanol
CAS Number
7748-20-1
MDL Number
MFCD12912143
PubChem SID
162057671
PubChem CID
13166667

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057611 external link Add to cart Please log in.
Data Source Data ID
PubChem 13166667 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.644833  H Acceptors
H Donor LogD (pH = 5.5) 3.0390453 
LogD (pH = 7.4) 3.0390453  Log P 3.0390453 
Molar Refractivity 76.092 cm3 Polarizability 30.93964 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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