[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyhenicosyl] hydrogen sulfate

C24H50O40S10 — CID 88729391

IUPAC[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyhenicosyl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCCC(OS(=O)(=O)O)C(OS(=O)(=O)O)(OS(=O)(=O)O)C(OS(=O)(=O)O)(OS(=O)(=O)O)C(OS(=O)(=O)O)(OS(=O)(=O)O)C(OS(=O)(=O)O)(OS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C24H50O40S10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(55-65(25,26)27)21(56-66(28,29)30,57-67(31,32)33)22(58-68(34,35)36,59-69(37,38)39)23(60-70(40,41)42,61-71(43,44)45)24(62-72(46,47)48,63-73(49,50)51)64-74(52,53)54/h20H,2-19H2,1H3,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKeyFDWQQDKEVRUKNS-UHFFFAOYSA-N
MW1299.29 g/mol
LogP-0.67
Rot. Bonds42

About [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyhenicosyl] hydrogen sulfate

[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyhenicosyl] hydrogen sulfate (PubChem CID 88729391) has the molecular formula C24H50O40S10 and a molecular weight of 1299.29 g/mol. Its IUPAC name is [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyhenicosyl] hydrogen sulfate.

Molecular Properties

Compound Name[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyhenicosyl] hydrogen sulfate
PubChem CID88729391
Molecular FormulaC24H50O40S10
Molecular Weight1299.29 g/mol
Exact Mass1297.91
IUPAC Name[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyhenicosyl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCCC(OS(=O)(=O)O)C(OS(=O)(=O)O)(OS(=O)(=O)O)C(OS(=O)(=O)O)(OS(=O)(=O)O)C(OS(=O)(=O)O)(OS(=O)(=O)O)C(OS(=O)(=O)O)(OS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C24H50O40S10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(55-65(25,26)27)21(56-66(28,29)30,57-67(31,32)33)22(58-68(34,35)36,59-69(37,38)39)23(60-70(40,41)42,61-71(43,44)45)24(62-72(46,47)48,63-73(49,50)51)64-74(52,53)54/h20H,2-19H2,1H3,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKeyFDWQQDKEVRUKNS-UHFFFAOYSA-N
XLogP-0.67
TPSA636.00 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds42
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.29
LogP ≤ 5-0.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxynonadecyl] hydrogen sulfate
CID 88729198
[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyheptadecyl] hydrogen sulfate
CID 88729048
1,1,2,2,3-pentaethoxydecyl hydrogen sulfate
CID 88642884
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
decan-3-yl hydrogen sulfate
CID 88755449
1-trimethylsilylhexyl hydrogen sulfate
CID 19927062
2-methyldecan-3-yl hydrogen sulfate
CID 154505461
3-methyltridecan-2-yl hydrogen sulfate
CID 134207540
1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
1-(dimethylamino)docosyl hydrogen sulfate
CID 155092143
2-sulfooxydecan-3-yl hydrogen sulfate
CID 21409613

Frequently Asked Questions

What is the IUPAC name of [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyhenicosyl] hydrogen sulfate?
The IUPAC name of [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyhenicosyl] hydrogen sulfate (CID 88729391) is [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyhenicosyl] hydrogen sulfate.
What is the SMILES notation for [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyhenicosyl] hydrogen sulfate?
The canonical SMILES for [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyhenicosyl] hydrogen sulfate is CCCCCCCCCCCCCCCCCCCC(OS(=O)(=O)O)C(OS(=O)(=O)O)(OS(=O)(=O)O)C(OS(=O)(=O)O)(OS(=O)(=O)O)C(OS(=O)(=O)O)(OS(=O)(=O)O)C(OS(=O)(=O)O)(OS(=O)(=O)O)OS(=O)(=O)O.
What is the InChIKey of [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyhenicosyl] hydrogen sulfate?
The InChIKey is FDWQQDKEVRUKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O40S10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(55-65(25,26)27)21(56-66(28,29)30,57-67(31,32)33)22(58-68(34,35)36,59-69(37,38)39)23(60-70(40,41)42,61-71(43,44)45)24(62-72(46,47)48,63-73(49,50)51)64-74(52,53)54/h20H,2-19H2,1H3,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54).
What are the key properties of [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyhenicosyl] hydrogen sulfate?
[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyhenicosyl] hydrogen sulfate has a molecular weight of 1299.29 g/mol, XLogP of -0.67, 42 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyhenicosyl] hydrogen sulfate is sourced from PubChem (CID 88729391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).