CID 16698647

C12H14Al8O35S8 — CID 16698647

IUPAC—
SMILESO=S(=O)(O[Al])OCC1OC(OC2(COS(=O)(=O)O[Al])OC(COS(=O)(=O)O[Al])C(OS(=O)(=O)O[Al])C2OS(=O)(=O)O[Al])C(OS(=O)(=O)O[Al])C(OS(=O)(=O)O[Al])C1OS(=O)(=O)O[Al]
InChIInChI=1S/C12H22O35S8.8Al/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18;;;;;;;;/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;;;;;/q;8*+1/p-8
InChIKeyMPCLXZPBHKCSSN-UHFFFAOYSA-F
MW1190.60 g/mol
LogP-10.44
Rot. Bonds29

About CID 16698647

CID 16698647 (PubChem CID 16698647) has the molecular formula C12H14Al8O35S8 and a molecular weight of 1190.60 g/mol.

Molecular Properties

Compound NameCID 16698647
PubChem CID16698647
Molecular FormulaC12H14Al8O35S8
Molecular Weight1190.60 g/mol
Exact Mass1189.56
IUPAC Name—
SMILESO=S(=O)(O[Al])OCC1OC(OC2(COS(=O)(=O)O[Al])OC(COS(=O)(=O)O[Al])C(OS(=O)(=O)O[Al])C2OS(=O)(=O)O[Al])C(OS(=O)(=O)O[Al])C(OS(=O)(=O)O[Al])C1OS(=O)(=O)O[Al]
InChIInChI=1S/C12H22O35S8.8Al/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18;;;;;;;;/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;;;;;/q;8*+1/p-8
InChIKeyMPCLXZPBHKCSSN-UHFFFAOYSA-F
XLogP-10.44
TPSA448.49 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds29
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001190.60
LogP ≤ 5-10.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

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Related Compounds

CID 90456388
CID 90456388
[(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 124915987
octapotassium;[(2R,3R,4S,5R)-6-[(2S,3S,4R,5R)-3,4-disulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-2-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 71752278
octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 154703661
[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] hydrogen sulfate
CID 11658270
trihydroxy-[4-(trihydroxy-λ4-sulfanyl)oxy-2,5-bis[(trihydroxy-λ4-sulfanyl)oxymethyl]-2-[3,4,5-tris[(trihydroxy-λ4-sulfanyl)oxy]-6-[(trihydroxy-λ4-sulfanyl)oxymethyl]oxan-2-yl]oxyoxolan-3-yl]oxy-λ4-sulfane
CID 45040433
benzenesulfonic acid;[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 90310532
CID 6398588
CID 6398588
CID 132775068
CID 132775068
[2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
CID 3274707
heptasodium;[(2R,3R,4R,5R)-2,5-bis(sulfonatooxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxolan-3-yl] sulfate
CID 11629449
heptapotassium;[(2R,3R,4R,5R)-2,5-bis(sulfonatooxymethyl)-4-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxolan-3-yl] sulfate
CID 11549891

Frequently Asked Questions

What is the IUPAC name of CID 16698647?
The IUPAC name of CID 16698647 (CID 16698647) is not available.
What is the SMILES notation for CID 16698647?
The canonical SMILES for CID 16698647 is O=S(=O)(O[Al])OCC1OC(OC2(COS(=O)(=O)O[Al])OC(COS(=O)(=O)O[Al])C(OS(=O)(=O)O[Al])C2OS(=O)(=O)O[Al])C(OS(=O)(=O)O[Al])C(OS(=O)(=O)O[Al])C1OS(=O)(=O)O[Al].
What is the InChIKey of CID 16698647?
The InChIKey is MPCLXZPBHKCSSN-UHFFFAOYSA-F. The full InChI is InChI=1S/C12H22O35S8.8Al/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18;;;;;;;;/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;;;;;/q;8*+1/p-8.
What are the key properties of CID 16698647?
CID 16698647 has a molecular weight of 1190.60 g/mol, XLogP of -10.44, 29 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16698647 is sourced from PubChem (CID 16698647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).