[(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate

C29H51NO7S — CID 10030641

IUPAC[(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCOC[C@@H](O)COS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H51NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-36-25-28(31)26-37-38(34,35)29-22-20-21-27(24-29)30(32)33/h20-22,24,28,31H,2-19,23,25-26H2,1H3/t28-/m1/s1
InChIKeyQFPQNSWZSQAWGE-MUUNZHRXSA-N
MW557.79 g/mol
LogP7.72
Rot. Bonds26

About [(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate

[(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate (PubChem CID 10030641) has the molecular formula C29H51NO7S and a molecular weight of 557.79 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate
PubChem CID10030641
Molecular FormulaC29H51NO7S
Molecular Weight557.79 g/mol
Exact Mass557.34
IUPAC Name[(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCOC[C@@H](O)COS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H51NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-36-25-28(31)26-37-38(34,35)29-22-20-21-27(24-29)30(32)33/h20-22,24,28,31H,2-19,23,25-26H2,1H3/t28-/m1/s1
InChIKeyQFPQNSWZSQAWGE-MUUNZHRXSA-N
XLogP7.72
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.79
LogP ≤ 57.72
H-Bond Donors ≤ 51
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)-2,3-dihexadecoxypropyl] 3-nitrobenzenesulfonate
CID 10259341
magnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate)
CID 139033056
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
N-(2-hydroxypentyl)-3-nitrobenzenesulfonamide
CID 104626179
decyl 3-methylbenzenesulfonate
CID 174294135
CID 158743784
CID 158743784
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate?
The IUPAC name of [(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate (CID 10030641) is [(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate is CCCCCCCCCCCCCCCCCCCCOC[C@@H](O)COS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate?
The InChIKey is QFPQNSWZSQAWGE-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H51NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-36-25-28(31)26-37-38(34,35)29-22-20-21-27(24-29)30(32)33/h20-22,24,28,31H,2-19,23,25-26H2,1H3/t28-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate?
[(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate has a molecular weight of 557.79 g/mol, XLogP of 7.72, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 10030641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).