propan-2-yl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate

C17H16FNO6S — CID 4077508

IUPACpropan-2-yl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate
SMILESCC(C)OC(=O)c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16FNO6S/c1-11(2)25-17(20)12-7-8-16(15(9-12)19(21)22)26(23,24)10-13-5-3-4-6-14(13)18/h3-9,11H,10H2,1-2H3
InChIKeyFVQNIAUZXLRATP-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.27
Rot. Bonds6

About propan-2-yl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate

propan-2-yl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate (PubChem CID 4077508) has the molecular formula C17H16FNO6S and a molecular weight of 381.38 g/mol. Its IUPAC name is propan-2-yl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate
PubChem CID4077508
Molecular FormulaC17H16FNO6S
Molecular Weight381.38 g/mol
Exact Mass381.07
IUPAC Namepropan-2-yl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate
SMILESCC(C)OC(=O)c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16FNO6S/c1-11(2)25-17(20)12-7-8-16(15(9-12)19(21)22)26(23,24)10-13-5-3-4-6-14(13)18/h3-9,11H,10H2,1-2H3
InChIKeyFVQNIAUZXLRATP-UHFFFAOYSA-N
XLogP3.27
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.27
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 propan-2-yl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate?
The IUPAC name of propan-2-yl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate (CID 4077508) is propan-2-yl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate.
What is the SMILES notation for propan-2-yl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate?
The canonical SMILES for propan-2-yl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate is CC(C)OC(=O)c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of propan-2-yl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate?
The InChIKey is FVQNIAUZXLRATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO6S/c1-11(2)25-17(20)12-7-8-16(15(9-12)19(21)22)26(23,24)10-13-5-3-4-6-14(13)18/h3-9,11H,10H2,1-2H3.
What are the key properties of propan-2-yl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate?
propan-2-yl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate has a molecular weight of 381.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate is sourced from PubChem (CID 4077508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).