[(1R)-1-(3-nitrophenyl)ethyl] 2-chloro-5-methylsulfonylbenzoate

C16H14ClNO6S — CID 8575486

IUPAC[(1R)-1-(3-nitrophenyl)ethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESC[C@@H](OC(=O)c1cc(S(C)(=O)=O)ccc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClNO6S/c1-10(11-4-3-5-12(8-11)18(20)21)24-16(19)14-9-13(25(2,22)23)6-7-15(14)17/h3-10H,1-2H3/t10-/m1/s1
InChIKeyCTFPFRGFQLIDAF-SNVBAGLBSA-N
MW383.81 g/mol
LogP3.57
Rot. Bonds5

About [(1R)-1-(3-nitrophenyl)ethyl] 2-chloro-5-methylsulfonylbenzoate

[(1R)-1-(3-nitrophenyl)ethyl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 8575486) has the molecular formula C16H14ClNO6S and a molecular weight of 383.81 g/mol. Its IUPAC name is [(1R)-1-(3-nitrophenyl)ethyl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(1R)-1-(3-nitrophenyl)ethyl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID8575486
Molecular FormulaC16H14ClNO6S
Molecular Weight383.81 g/mol
Exact Mass383.02
IUPAC Name[(1R)-1-(3-nitrophenyl)ethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESC[C@@H](OC(=O)c1cc(S(C)(=O)=O)ccc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClNO6S/c1-10(11-4-3-5-12(8-11)18(20)21)24-16(19)14-9-13(25(2,22)23)6-7-15(14)17/h3-10H,1-2H3/t10-/m1/s1
InChIKeyCTFPFRGFQLIDAF-SNVBAGLBSA-N
XLogP3.57
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 2-chloro-5-methylsulfonylbenzoate (CID 8575486) is [(1R)-1-(3-nitrophenyl)ethyl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [(1R)-1-(3-nitrophenyl)ethyl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [(1R)-1-(3-nitrophenyl)ethyl] 2-chloro-5-methylsulfonylbenzoate is C[C@@H](OC(=O)c1cc(S(C)(=O)=O)ccc1Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(1R)-1-(3-nitrophenyl)ethyl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is CTFPFRGFQLIDAF-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14ClNO6S/c1-10(11-4-3-5-12(8-11)18(20)21)24-16(19)14-9-13(25(2,22)23)6-7-15(14)17/h3-10H,1-2H3/t10-/m1/s1.
What are the key properties of [(1R)-1-(3-nitrophenyl)ethyl] 2-chloro-5-methylsulfonylbenzoate?
[(1R)-1-(3-nitrophenyl)ethyl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 383.81 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-nitrophenyl)ethyl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 8575486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).