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

C22H46O40S10 — CID 88729198

IUPAC[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxynonadecyl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCC(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/C22H46O40S10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(53-63(23,24)25)19(54-64(26,27)28,55-65(29,30)31)20(56-66(32,33)34,57-67(35,36)37)21(58-68(38,39)40,59-69(41,42)43)22(60-70(44,45)46,61-71(47,48)49)62-72(50,51)52/h18H,2-17H2,1H3,(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKeyHFDFMKMZUWUUCR-UHFFFAOYSA-N
MW1271.24 g/mol
LogP-1.45
Rot. Bonds40

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

[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxynonadecyl] hydrogen sulfate (PubChem CID 88729198) has the molecular formula C22H46O40S10 and a molecular weight of 1271.24 g/mol. Its IUPAC name is [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxynonadecyl] hydrogen sulfate.

Molecular Properties

Compound Name[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxynonadecyl] hydrogen sulfate
PubChem CID88729198
Molecular FormulaC22H46O40S10
Molecular Weight1271.24 g/mol
Exact Mass1269.88
IUPAC Name[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxynonadecyl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCC(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/C22H46O40S10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(53-63(23,24)25)19(54-64(26,27)28,55-65(29,30)31)20(56-66(32,33)34,57-67(35,36)37)21(58-68(38,39)40,59-69(41,42)43)22(60-70(44,45)46,61-71(47,48)49)62-72(50,51)52/h18H,2-17H2,1H3,(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKeyHFDFMKMZUWUUCR-UHFFFAOYSA-N
XLogP-1.45
TPSA636.00 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds40
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.24
LogP ≤ 5-1.45
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-disulfooxynonadecyl] hydrogen sulfate?
The IUPAC name of [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxynonadecyl] hydrogen sulfate (CID 88729198) is [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxynonadecyl] hydrogen sulfate.
What is the SMILES notation for [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxynonadecyl] hydrogen sulfate?
The canonical SMILES for [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxynonadecyl] hydrogen sulfate is CCCCCCCCCCCCCCCCCC(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-disulfooxynonadecyl] hydrogen sulfate?
The InChIKey is HFDFMKMZUWUUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O40S10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(53-63(23,24)25)19(54-64(26,27)28,55-65(29,30)31)20(56-66(32,33)34,57-67(35,36)37)21(58-68(38,39)40,59-69(41,42)43)22(60-70(44,45)46,61-71(47,48)49)62-72(50,51)52/h18H,2-17H2,1H3,(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52).
What are the key properties of [1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxynonadecyl] hydrogen sulfate?
[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxynonadecyl] hydrogen sulfate has a molecular weight of 1271.24 g/mol, XLogP of -1.45, 40 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-disulfooxynonadecyl] hydrogen sulfate is sourced from PubChem (CID 88729198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).