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1611-35-4 molecular structure
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2-[({5-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid

ChemBase ID: 130215
Molecular Formular: C31H32N2O13S
Molecular Mass: 672.65638
Monoisotopic Mass: 672.16251009
SMILES and InChIs

SMILES:
O=C(O)CN(CC(=O)O)Cc1c(O)c(cc(c1)C1(OS(=O)(=O)c2ccccc12)c1cc(c(O)c(c1)CN(CC(=O)O)CC(=O)O)C)C
Canonical SMILES:
OC(=O)CN(Cc1cc(cc(c1O)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1)CN(CC(=O)O)CC(=O)O)O)CC(=O)O
InChI:
InChI=1S/C31H32N2O13S/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)
InChIKey:
ORZHVTYKPFFVMG-UHFFFAOYSA-N

Cite this record

CBID:130215 http://www.chembase.cn/molecule-130215.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[({5-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid
IUPAC Traditional name
xylenol orange
Synonyms
Xylenol orange
CAS Number
1611-35-4
EC Number
216-553-8
PubChem SID
162224495
PubChem CID
73041
Chemspider ID
65838
Wikipedia Title
Xylenol_orange

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7009012  H Acceptors 14 
H Donor LogD (pH = 5.5) -7.8401675 
LogD (pH = 7.4) -10.040226  Log P -2.8623013 
Molar Refractivity 165.623 cm3 Polarizability 63.952637 Å3
Polar Surface Area 239.51 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
200 mg/mL in water expand Show data source
Melting Point
195 °C (368 K) expand Show data source
Flash Point
Greater than 93 °C (200 °F) expand Show data source
Risk Statements
R10, R20, R21, R22, R36, R38 expand Show data source
Safety Statements
S1/2, S26, S27, S28, S62, S63 expand Show data source
EU Index
not listed expand Show data source
NFPA704
NFPA 704 diagram
1
2
2
expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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