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637772-35-1 molecular structure
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pentyl sulfamate

ChemBase ID: 176355
Molecular Formular: C5H13NO3S
Molecular Mass: 167.22662
Monoisotopic Mass: 167.06161428
SMILES and InChIs

SMILES:
NS(=O)(=O)OCCCCC
Canonical SMILES:
CCCCCOS(=O)(=O)N
InChI:
InChI=1S/C5H13NO3S/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3,(H2,6,7,8)
InChIKey:
VAINZAIPFWMLRD-UHFFFAOYSA-N

Cite this record

CBID:176355 http://www.chembase.cn/molecule-176355.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentyl sulfamate
IUPAC Traditional name
pentyl sulfamate
Synonyms
Sulfamic Acid Pentyl Ester
Pentyl sulfamate
CAS Number
637772-35-1
PubChem SID
164232265
PubChem CID
20216502

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC P284600 external link Add to cart
PubChem 20216502 external link
Data Source Data ID Price
TRC
P284600 external link Add to cart Please log in.
Data Source Data ID
PubChem 20216502 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.663809  H Acceptors
H Donor LogD (pH = 5.5) 0.7300002 
LogD (pH = 7.4) 0.72997946  Log P 0.73000044 
Molar Refractivity 38.2631 cm3 Polarizability 16.034313 Å3
Polar Surface Area 69.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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