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101033-03-8 molecular structure
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4-(1,3-dithiolan-2-yl)benzoic acid

ChemBase ID: 244796
Molecular Formular: C10H10O2S2
Molecular Mass: 226.3152
Monoisotopic Mass: 226.01222156
SMILES and InChIs

SMILES:
C1(SCCS1)c1ccc(C(=O)O)cc1
Canonical SMILES:
OC(=O)c1ccc(cc1)C1SCCS1
InChI:
InChI=1S/C10H10O2S2/c11-9(12)7-1-3-8(4-2-7)10-13-5-6-14-10/h1-4,10H,5-6H2,(H,11,12)
InChIKey:
TUFUEXHGSDXLLE-UHFFFAOYSA-N

Cite this record

CBID:244796 http://www.chembase.cn/molecule-244796.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1,3-dithiolan-2-yl)benzoic acid
IUPAC Traditional name
4-(1,3-dithiolan-2-yl)benzoic acid
Synonyms
4-(1,3-dithiolan-2-yl)benzoic acid
CAS Number
101033-03-8
MDL Number
MFCD06254774
PubChem SID
164300706
PubChem CID
2474270

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12143 external link Add to cart Please log in.
Data Source Data ID
PubChem 2474270 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0637417  H Acceptors
H Donor LogD (pH = 5.5) 1.248689 
LogD (pH = 7.4) -0.42429852  Log P 2.6970775 
Molar Refractivity 61.1976 cm3 Polarizability 23.581114 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
166 - 168°C expand Show data source
Hydrophobicity(logP)
2.398 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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