[(2S)-2,3-dioctadecoxypropyl] 3-nitrobenzenesulfonate

C45H83NO7S — CID 10440248

IUPAC[(2S)-2,3-dioctadecoxypropyl] 3-nitrobenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COS(=O)(=O)c1cccc([N+](=O)[O-])c1)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H83NO7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-51-41-44(42-53-54(49,50)45-37-35-36-43(40-45)46(47)48)52-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37,40,44H,3-34,38-39,41-42H2,1-2H3/t44-/m0/s1
InChIKeyJQTNXQDUXSXCMZ-SJARJILFSA-N
MW782.23 g/mol
LogP14.22
Rot. Bonds42

About [(2S)-2,3-dioctadecoxypropyl] 3-nitrobenzenesulfonate

[(2S)-2,3-dioctadecoxypropyl] 3-nitrobenzenesulfonate (PubChem CID 10440248) has the molecular formula C45H83NO7S and a molecular weight of 782.23 g/mol. Its IUPAC name is [(2S)-2,3-dioctadecoxypropyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2,3-dioctadecoxypropyl] 3-nitrobenzenesulfonate
PubChem CID10440248
Molecular FormulaC45H83NO7S
Molecular Weight782.23 g/mol
Exact Mass781.59
IUPAC Name[(2S)-2,3-dioctadecoxypropyl] 3-nitrobenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COS(=O)(=O)c1cccc([N+](=O)[O-])c1)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H83NO7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-51-41-44(42-53-54(49,50)45-37-35-36-43(40-45)46(47)48)52-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37,40,44H,3-34,38-39,41-42H2,1-2H3/t44-/m0/s1
InChIKeyJQTNXQDUXSXCMZ-SJARJILFSA-N
XLogP14.22
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.23
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dioctadecoxypropyl] 3-nitrobenzenesulfonate?
The IUPAC name of [(2S)-2,3-dioctadecoxypropyl] 3-nitrobenzenesulfonate (CID 10440248) is [(2S)-2,3-dioctadecoxypropyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [(2S)-2,3-dioctadecoxypropyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [(2S)-2,3-dioctadecoxypropyl] 3-nitrobenzenesulfonate is CCCCCCCCCCCCCCCCCCOC[C@@H](COS(=O)(=O)c1cccc([N+](=O)[O-])c1)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2,3-dioctadecoxypropyl] 3-nitrobenzenesulfonate?
The InChIKey is JQTNXQDUXSXCMZ-SJARJILFSA-N. The full InChI is InChI=1S/C45H83NO7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-51-41-44(42-53-54(49,50)45-37-35-36-43(40-45)46(47)48)52-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37,40,44H,3-34,38-39,41-42H2,1-2H3/t44-/m0/s1.
What are the key properties of [(2S)-2,3-dioctadecoxypropyl] 3-nitrobenzenesulfonate?
[(2S)-2,3-dioctadecoxypropyl] 3-nitrobenzenesulfonate has a molecular weight of 782.23 g/mol, XLogP of 14.22, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dioctadecoxypropyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 10440248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).