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108321-85-3 molecular structure
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[(4R)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]methanesulfonic acid sodium

ChemBase ID: 132402
Molecular Formular: C10H10N2NaO4S2
Molecular Mass: 309.31717
Monoisotopic Mass: 308.99796809
SMILES and InChIs

SMILES:
c1ccc(cc1)N1C(=O)[C@@H](NC1=S)CS(=O)(=O)O.[Na]
Canonical SMILES:
S=C1N[C@H](C(=O)N1c1ccccc1)CS(=O)(=O)O.[Na]
InChI:
InChI=1S/C10H10N2O4S2.Na/c13-9-8(6-18(14,15)16)11-10(17)12(9)7-4-2-1-3-5-7;/h1-5,8H,6H2,(H,11,17)(H,14,15,16);/t8-;/m0./s1
InChIKey:
UCRXFEITTVKGGV-QRPNPIFTSA-N

Cite this record

CBID:132402 http://www.chembase.cn/molecule-132402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4R)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]methanesulfonic acid sodium
IUPAC Traditional name
[(4R)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]methanesulfonic acid sodium
Synonyms
PTH-cysteic acid sodium salt
CAS Number
108321-85-3
MDL Number
MFCD00070135
PubChem SID
162226679
24898254
PubChem CID
16219831

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 16219831 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.9663387  H Acceptors
H Donor LogD (pH = 5.5) -1.8228334 
LogD (pH = 7.4) -1.8228935  Log P 0.55353063 
Molar Refractivity 68.1429 cm3 Polarizability 27.434183 Å3
Polar Surface Area 86.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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