oxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate

C14H16ClNO8S — CID 88611405

IUPACoxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate
SMILESC[C@H](OS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCC1CCCO1
InChIInChI=1S/C14H16ClNO8S/c1-9(14(17)23-8-10-3-2-6-22-10)24-25(20,21)11-4-5-12(15)13(7-11)16(18)19/h4-5,7,9-10H,2-3,6,8H2,1H3/t9-,10?/m0/s1
InChIKeyOTIPJVXZENBWQK-RGURZIINSA-N
MW393.80 g/mol
LogP2.06
Rot. Bonds7

About oxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate

oxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate (PubChem CID 88611405) has the molecular formula C14H16ClNO8S and a molecular weight of 393.80 g/mol. Its IUPAC name is oxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate
PubChem CID88611405
Molecular FormulaC14H16ClNO8S
Molecular Weight393.80 g/mol
Exact Mass393.03
IUPAC Nameoxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate
SMILESC[C@H](OS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCC1CCCO1
InChIInChI=1S/C14H16ClNO8S/c1-9(14(17)23-8-10-3-2-6-22-10)24-25(20,21)11-4-5-12(15)13(7-11)16(18)19/h4-5,7,9-10H,2-3,6,8H2,1H3/t9-,10?/m0/s1
InChIKeyOTIPJVXZENBWQK-RGURZIINSA-N
XLogP2.06
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate
CID 88611397
[(2S)-oxolan-2-yl]methyl 2-(2,5-dichlorophenyl)sulfonyloxypropanoate
CID 88611367
oxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate
CID 88611403
[(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate
CID 88611400
[(2S)-oxolan-2-yl]methyl 2-ethylsulfonyloxypropanoate
CID 88611358
[(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate
CID 14292094
3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 983093
oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate
CID 60643030
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-chloro-3-nitrobenzoate
CID 2622287
oxolan-2-ylmethyl 4-amino-3-nitrobenzoate
CID 42915193
oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate
CID 55032168
[(2S)-oxolan-2-yl]methyl (4S)-4-(4-chloro-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367549

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate?
The IUPAC name of oxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate (CID 88611405) is oxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate.
What is the SMILES notation for oxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate?
The canonical SMILES for oxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate is C[C@H](OS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate?
The InChIKey is OTIPJVXZENBWQK-RGURZIINSA-N. The full InChI is InChI=1S/C14H16ClNO8S/c1-9(14(17)23-8-10-3-2-6-22-10)24-25(20,21)11-4-5-12(15)13(7-11)16(18)19/h4-5,7,9-10H,2-3,6,8H2,1H3/t9-,10?/m0/s1.
What are the key properties of oxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate?
oxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate has a molecular weight of 393.80 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate is sourced from PubChem (CID 88611405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).