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115665-52-6 molecular structure
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2-(N-methylmethanesulfonamido)acetic acid

ChemBase ID: 115240
Molecular Formular: C4H9NO4S
Molecular Mass: 167.18356
Monoisotopic Mass: 167.02522877
SMILES and InChIs

SMILES:
S(=O)(=O)(N(CC(=O)O)C)C
Canonical SMILES:
OC(=O)CN(S(=O)(=O)C)C
InChI:
InChI=1S/C4H9NO4S/c1-5(3-4(6)7)10(2,8)9/h3H2,1-2H3,(H,6,7)
InChIKey:
BJJBJDSBYILUDE-UHFFFAOYSA-N

Cite this record

CBID:115240 http://www.chembase.cn/molecule-115240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(N-methylmethanesulfonamido)acetic acid
IUPAC Traditional name
(N-methylmethanesulfonamido)acetic acid
Synonyms
N-methyl-N-(methylsulfonyl)glycine
2-(N-methylmethylsulfonamido)acetic acid
2-[methane(methyl)sulfonamido]acetic acid
CAS Number
115665-52-6
MDL Number
MFCD07403636
PubChem SID
162100000
PubChem CID
6502033

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1754017  H Acceptors
H Donor LogD (pH = 5.5) -3.9102793 
LogD (pH = 7.4) -5.059584  Log P -1.6099141 
Molar Refractivity 33.9449 cm3 Polarizability 14.1665325 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
54 - 56°C expand Show data source
Partition Coefficient
-0.53 expand Show data source
Hydrophobicity(logP)
-0.32 expand Show data source
Purity
95% expand Show data source
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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