[(2R)-2,3-dihexadecoxypropyl] 3-nitrobenzenesulfonate

C41H75NO7S — CID 10259341

IUPAC[(2R)-2,3-dihexadecoxypropyl] 3-nitrobenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOC[C@H](COS(=O)(=O)c1cccc([N+](=O)[O-])c1)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H75NO7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-47-37-40(38-49-50(45,46)41-33-31-32-39(36-41)42(43)44)48-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36,40H,3-30,34-35,37-38H2,1-2H3/t40-/m1/s1
InChIKeyFQDVJKDFRSUMHN-RRHRGVEJSA-N
MW726.12 g/mol
LogP12.66
Rot. Bonds38

About [(2R)-2,3-dihexadecoxypropyl] 3-nitrobenzenesulfonate

[(2R)-2,3-dihexadecoxypropyl] 3-nitrobenzenesulfonate (PubChem CID 10259341) has the molecular formula C41H75NO7S and a molecular weight of 726.12 g/mol. Its IUPAC name is [(2R)-2,3-dihexadecoxypropyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2,3-dihexadecoxypropyl] 3-nitrobenzenesulfonate
PubChem CID10259341
Molecular FormulaC41H75NO7S
Molecular Weight726.12 g/mol
Exact Mass725.53
IUPAC Name[(2R)-2,3-dihexadecoxypropyl] 3-nitrobenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOC[C@H](COS(=O)(=O)c1cccc([N+](=O)[O-])c1)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H75NO7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-47-37-40(38-49-50(45,46)41-33-31-32-39(36-41)42(43)44)48-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36,40H,3-30,34-35,37-38H2,1-2H3/t40-/m1/s1
InChIKeyFQDVJKDFRSUMHN-RRHRGVEJSA-N
XLogP12.66
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.12
LogP ≤ 512.66
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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Related Compounds

[(2S)-2,3-dioctadecoxypropyl] 3-nitrobenzenesulfonate
CID 10440248
[(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate
CID 10030641
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687
[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
CID 22825270
2,3-dihexoxypropyl (4-nitrophenyl) carbonate
CID 155782361
3-nitro-N-octylbenzenesulfonamide
CID 19681347
1-nitro-3-octoxybenzene
CID 3442932
N-butoxy-3-nitrobenzenesulfonamide
CID 5152388
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
[(2S)-2-ethyloxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 87780645
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihexadecoxypropyl] 3-nitrobenzenesulfonate?
The IUPAC name of [(2R)-2,3-dihexadecoxypropyl] 3-nitrobenzenesulfonate (CID 10259341) is [(2R)-2,3-dihexadecoxypropyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [(2R)-2,3-dihexadecoxypropyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [(2R)-2,3-dihexadecoxypropyl] 3-nitrobenzenesulfonate is CCCCCCCCCCCCCCCCOC[C@H](COS(=O)(=O)c1cccc([N+](=O)[O-])c1)OCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2,3-dihexadecoxypropyl] 3-nitrobenzenesulfonate?
The InChIKey is FQDVJKDFRSUMHN-RRHRGVEJSA-N. The full InChI is InChI=1S/C41H75NO7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-47-37-40(38-49-50(45,46)41-33-31-32-39(36-41)42(43)44)48-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36,40H,3-30,34-35,37-38H2,1-2H3/t40-/m1/s1.
What are the key properties of [(2R)-2,3-dihexadecoxypropyl] 3-nitrobenzenesulfonate?
[(2R)-2,3-dihexadecoxypropyl] 3-nitrobenzenesulfonate has a molecular weight of 726.12 g/mol, XLogP of 12.66, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihexadecoxypropyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 10259341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).