70679365
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11.5263
9.7942
5.4641
8.0622
9.7942
10.7942
8.7942
3.732
2.866
3.732
2.866
4.5981
2
4.5981
2
5.4641
6.3301
6.3301
7.1962
4.5981
5.4641
4.5981
8.9282
9.7942
8.9282
10.6603
9.7942
10.6603
4.3426
3.9441
2.2554
2.654
3.1215
3.52
3.4766
3.0781
5.2087
4.8101
1.3894
1.788
3.9875
4.386
2.62
2
1.38
6.8671
6.7976
7.5947
4.0611
5.4641
4.0611
8.3913
11.1972
9.7942
10.3312
11.1042
-5.25
-2.25
-0.75
-3.25
-1.25
-2.25
-2.25
2.25
2.75
1.25
3.75
0.75
4.25
-0.25
5.25
-1.75
-3.25
-2.25
-3.75
-2.25
-3.75
-3.25
-3.75
-3.25
-4.75
-3.75
-5.25
-4.75
2.1423
2.8326
2.8577
2.1674
1.3577
0.6674
3.6423
4.3326
0.6423
1.3326
4.3577
3.6674
-0.1423
-0.8326
5.25
5.87
5.25
-1.94
-4.225
-4.225
-1.94
-4.37
-3.56
-5.06
-3.44
-5.87
-0.94
-1.7131
8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
472
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0783802001000000000000000000000000000000000306000000000000000014000001A0840082001AC04A098023206800004108042204200800208002020040888000608A80C262284311A823820A4C01108AA17C0C0B00E00100100000000000020020000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[5-bromanyl-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[5-bromo-2-(3-octoxybenzyl)oxy-phenyl]phosphonic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C21H28BrO5P/c1-2-3-4-5-6-7-13-26-19-10-8-9-17(14-19)16-27-20-12-11-18(22)15-21(20)28(23,24)25/h8-12,14-15H,2-7,13,16H2,1H3,(H2,23,24,25)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
XTZIHTNEICPHNT-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
470.085773
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C21H28BrO5P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
471.321782
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCOC1=CC=CC(=C1)COC2=C(C=C(C=C2)Br)P(=O)(O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCOC1=CC=CC(=C1)COC2=C(C=C(C=C2)Br)P(=O)(O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
76
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
470.085773
28
0
0
0
0
0
0
0
1
1