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

C20H42O40S10 — CID 88729048

IUPAC[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyheptadecyl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC(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/C20H42O40S10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(51-61(21,22)23)17(52-62(24,25)26,53-63(27,28)29)18(54-64(30,31)32,55-65(33,34)35)19(56-66(36,37)38,57-67(39,40)41)20(58-68(42,43)44,59-69(45,46)47)60-70(48,49)50/h16H,2-15H2,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKeyDQLMGCKHLHXKRQ-UHFFFAOYSA-N
MW1243.19 g/mol
LogP-2.23
Rot. Bonds38

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

[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyheptadecyl] hydrogen sulfate (PubChem CID 88729048) has the molecular formula C20H42O40S10 and a molecular weight of 1243.19 g/mol. Its IUPAC name is [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyheptadecyl] hydrogen sulfate.

Molecular Properties

Compound Name[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyheptadecyl] hydrogen sulfate
PubChem CID88729048
Molecular FormulaC20H42O40S10
Molecular Weight1243.19 g/mol
Exact Mass1241.85
IUPAC Name[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyheptadecyl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC(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/C20H42O40S10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(51-61(21,22)23)17(52-62(24,25)26,53-63(27,28)29)18(54-64(30,31)32,55-65(33,34)35)19(56-66(36,37)38,57-67(39,40)41)20(58-68(42,43)44,59-69(45,46)47)60-70(48,49)50/h16H,2-15H2,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKeyDQLMGCKHLHXKRQ-UHFFFAOYSA-N
XLogP-2.23
TPSA636.00 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds38
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.19
LogP ≤ 5-2.23
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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Frequently Asked Questions

What is the IUPAC name of [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyheptadecyl] hydrogen sulfate?
The IUPAC name of [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyheptadecyl] hydrogen sulfate (CID 88729048) is [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyheptadecyl] hydrogen sulfate.
What is the SMILES notation for [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyheptadecyl] hydrogen sulfate?
The canonical SMILES for [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyheptadecyl] hydrogen sulfate is CCCCCCCCCCCCCCCC(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-disulfooxyheptadecyl] hydrogen sulfate?
The InChIKey is DQLMGCKHLHXKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O40S10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(51-61(21,22)23)17(52-62(24,25)26,53-63(27,28)29)18(54-64(30,31)32,55-65(33,34)35)19(56-66(36,37)38,57-67(39,40)41)20(58-68(42,43)44,59-69(45,46)47)60-70(48,49)50/h16H,2-15H2,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50).
What are the key properties of [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyheptadecyl] hydrogen sulfate?
[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyheptadecyl] hydrogen sulfate has a molecular weight of 1243.19 g/mol, XLogP of -2.23, 38 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-disulfooxyheptadecyl] hydrogen sulfate is sourced from PubChem (CID 88729048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).