360404
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255
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4.5301
5.5301
7.2785
3.7817
4.5301
9.0602
3.5301
4.5301
2
5.5301
6.3961
4.6641
6.0301
6.3961
4.6641
5.5301
7.2901
3.7702
7.2901
7.0301
3.7702
6.0301
8.1962
8.1962
2.8641
2.8641
7.5301
7.0301
7.2829
3.7773
7.3401
5.7201
8.7319
2.3284
8.1501
7.3401
7.8118
3.2484
3.9932
9.5984
1.8864
-1.8456
-2.8802
-2.8802
2.8864
-1.8698
1.8864
0.8864
-1.8698
0.1544
-0.3456
-0.3456
1.0204
-1.3456
-1.3456
1.8864
0.189
0.189
-1.8803
1.0204
-1.8803
2.7524
-0.3248
-1.3664
-0.3248
-1.3664
1.8864
2.7524
0.809
0.809
0.4835
3.2894
-0.0128
-0.0128
1.8864
3.2894
-3.1964
-3.1964
3.1964
-1.5619
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
878
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C0783C00400000000000000000000000000000000000306081000000000000814000001A04000800000C0480D8003007800006828802A05200724208402020000888184688C80D272286311A827823A5C0150BB98780E0FC0E20000108000C40004000021000188000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(3,4,5-trihydroxy-6-oxo-xanthen-9-yl)benzenesulfonic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(3,4,5-trihydroxy-6-oxo-9-xanthenyl)benzenesulfonic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[3,4,5-tris(oxidanyl)-6-oxidanylidene-xanthen-9-yl]benzenesulfonic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(3,4,5-trihydroxy-6-keto-xanthen-9-yl)besylic acid
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C19H12O8S/c20-12-7-5-10-15(9-3-1-2-4-14(9)28(24,25)26)11-6-8-13(21)17(23)19(11)27-18(10)16(12)22/h1-8,20,22-23H,(H,24,25,26)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
JTZKNOUMMWIARI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
1.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
400.025288
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C19H12O8S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
400.35878
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C(C(=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4O)O)O)S(=O)(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C(C(=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4O)O)O)S(=O)(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
150
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
400.025288
28
0
0
0
0
0
0
0
1
38