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247089-85-6 molecular structure
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(S)-4-methylbenzene-1-sulfinamide

ChemBase ID: 151110
Molecular Formular: C7H9NOS
Molecular Mass: 155.21746
Monoisotopic Mass: 155.04048491
SMILES and InChIs

SMILES:
Cc1ccc(cc1)[S@](=O)N
Canonical SMILES:
Cc1ccc(cc1)[S@](=O)N
InChI:
InChI=1S/C7H9NOS/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,8H2,1H3/t10-/m0/s1
InChIKey:
YNJDSRPIGAUCEE-JTQLQIEISA-N

Cite this record

CBID:151110 http://www.chembase.cn/molecule-151110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(S)-4-methylbenzene-1-sulfinamide
(R)-4-methylbenzene-1-sulfinamide
IUPAC Traditional name
(S)-4-methylbenzenesulfinamide
(R)-4-methylbenzenesulfinamide
Synonyms
(S)-(+)-p-Toluenesulfinamide
(R)-(-)-p-Toluenesulfinamide
(S)-(+)-4-甲基苯亚磺酰胺
(R)-(-)-4-甲基苯亚磺酰胺
CAS Number
247089-85-6
188447-91-8
MDL Number
MFCD06858375
MFCD06858374
PubChem SID
162245268
24874142
24873904
PubChem CID
11116285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11116285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.639145  H Acceptors
H Donor LogD (pH = 5.5) 0.8749158 
LogD (pH = 7.4) 0.8749157  Log P 0.8749158 
Molar Refractivity 43.7807 cm3 Polarizability 16.820517 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
115-118 °C(lit.) expand Show data source
118-121 °C(lit.) expand Show data source
Optical Rotation
[α]22/D +85°, c = 1 in chloroform expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3C6H4S(O)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 520497 external link
Packaging
500 mg in glass bottle
Sigma Aldrich - 516899 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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