propan-2-yl 2,5-bis[(2-nitrophenyl)sulfonyloxy]pentanoate

C20H22N2O12S2 — CID 22111706

IUPACpropan-2-yl 2,5-bis[(2-nitrophenyl)sulfonyloxy]pentanoate
SMILESCC(C)OC(=O)C(CCCOS(=O)(=O)c1ccccc1[N+](=O)[O-])OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O12S2/c1-14(2)33-20(23)17(34-36(30,31)19-12-6-4-9-16(19)22(26)27)10-7-13-32-35(28,29)18-11-5-3-8-15(18)21(24)25/h3-6,8-9,11-12,14,17H,7,10,13H2,1-2H3
InChIKeyIXDAIWBPDJYCSR-UHFFFAOYSA-N
MW546.53 g/mol
LogP2.71
Rot. Bonds13

About propan-2-yl 2,5-bis[(2-nitrophenyl)sulfonyloxy]pentanoate

propan-2-yl 2,5-bis[(2-nitrophenyl)sulfonyloxy]pentanoate (PubChem CID 22111706) has the molecular formula C20H22N2O12S2 and a molecular weight of 546.53 g/mol. Its IUPAC name is propan-2-yl 2,5-bis[(2-nitrophenyl)sulfonyloxy]pentanoate.

Molecular Properties

Compound Namepropan-2-yl 2,5-bis[(2-nitrophenyl)sulfonyloxy]pentanoate
PubChem CID22111706
Molecular FormulaC20H22N2O12S2
Molecular Weight546.53 g/mol
Exact Mass546.06
IUPAC Namepropan-2-yl 2,5-bis[(2-nitrophenyl)sulfonyloxy]pentanoate
SMILESCC(C)OC(=O)C(CCCOS(=O)(=O)c1ccccc1[N+](=O)[O-])OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O12S2/c1-14(2)33-20(23)17(34-36(30,31)19-12-6-4-9-16(19)22(26)27)10-7-13-32-35(28,29)18-11-5-3-8-15(18)21(24)25/h3-6,8-9,11-12,14,17H,7,10,13H2,1-2H3
InChIKeyIXDAIWBPDJYCSR-UHFFFAOYSA-N
XLogP2.71
TPSA199.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

heptyl 2-nitrobenzenesulfonate
CID 19702404
propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate
CID 139801315
4-(2-nitrophenyl)sulfonylpentan-2-one
CID 64705039
1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate
CID 151975080
ethyl 2-(2-nitrophenyl)sulfonylpentanoate
CID 83037327
[(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate
CID 102051131
propan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890729
methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
CID 22111759
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890075
[2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate
CID 46852857
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,5-bis[(2-nitrophenyl)sulfonyloxy]pentanoate?
The IUPAC name of propan-2-yl 2,5-bis[(2-nitrophenyl)sulfonyloxy]pentanoate (CID 22111706) is propan-2-yl 2,5-bis[(2-nitrophenyl)sulfonyloxy]pentanoate.
What is the SMILES notation for propan-2-yl 2,5-bis[(2-nitrophenyl)sulfonyloxy]pentanoate?
The canonical SMILES for propan-2-yl 2,5-bis[(2-nitrophenyl)sulfonyloxy]pentanoate is CC(C)OC(=O)C(CCCOS(=O)(=O)c1ccccc1[N+](=O)[O-])OS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2,5-bis[(2-nitrophenyl)sulfonyloxy]pentanoate?
The InChIKey is IXDAIWBPDJYCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O12S2/c1-14(2)33-20(23)17(34-36(30,31)19-12-6-4-9-16(19)22(26)27)10-7-13-32-35(28,29)18-11-5-3-8-15(18)21(24)25/h3-6,8-9,11-12,14,17H,7,10,13H2,1-2H3.
What are the key properties of propan-2-yl 2,5-bis[(2-nitrophenyl)sulfonyloxy]pentanoate?
propan-2-yl 2,5-bis[(2-nitrophenyl)sulfonyloxy]pentanoate has a molecular weight of 546.53 g/mol, XLogP of 2.71, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,5-bis[(2-nitrophenyl)sulfonyloxy]pentanoate is sourced from PubChem (CID 22111706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).