1-[(2S)-2-azido-3-fluoropropyl]-4-methylsulfonylbenzene

C10H12FN3O2S — CID 59667762

IUPAC1-[(2S)-2-azido-3-fluoropropyl]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(C[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C10H12FN3O2S/c1-17(15,16)10-4-2-8(3-5-10)6-9(7-11)13-14-12/h2-5,9H,6-7H2,1H3/t9-/m0/s1
InChIKeyVZBKVEUQVBFHJX-VIFPVBQESA-N
MW257.29 g/mol
LogP2.28
Rot. Bonds5

About 1-[(2S)-2-azido-3-fluoropropyl]-4-methylsulfonylbenzene

1-[(2S)-2-azido-3-fluoropropyl]-4-methylsulfonylbenzene (PubChem CID 59667762) has the molecular formula C10H12FN3O2S and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-[(2S)-2-azido-3-fluoropropyl]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[(2S)-2-azido-3-fluoropropyl]-4-methylsulfonylbenzene
PubChem CID59667762
Molecular FormulaC10H12FN3O2S
Molecular Weight257.29 g/mol
Exact Mass257.06
IUPAC Name1-[(2S)-2-azido-3-fluoropropyl]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(C[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C10H12FN3O2S/c1-17(15,16)10-4-2-8(3-5-10)6-9(7-11)13-14-12/h2-5,9H,6-7H2,1H3/t9-/m0/s1
InChIKeyVZBKVEUQVBFHJX-VIFPVBQESA-N
XLogP2.28
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-azido-3-fluoropropyl]-4-methylsulfonylbenzene?
The IUPAC name of 1-[(2S)-2-azido-3-fluoropropyl]-4-methylsulfonylbenzene (CID 59667762) is 1-[(2S)-2-azido-3-fluoropropyl]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[(2S)-2-azido-3-fluoropropyl]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[(2S)-2-azido-3-fluoropropyl]-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(C[C@@H](CF)N=[N+]=[N-])cc1.
What is the InChIKey of 1-[(2S)-2-azido-3-fluoropropyl]-4-methylsulfonylbenzene?
The InChIKey is VZBKVEUQVBFHJX-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12FN3O2S/c1-17(15,16)10-4-2-8(3-5-10)6-9(7-11)13-14-12/h2-5,9H,6-7H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(2S)-2-azido-3-fluoropropyl]-4-methylsulfonylbenzene?
1-[(2S)-2-azido-3-fluoropropyl]-4-methylsulfonylbenzene has a molecular weight of 257.29 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-azido-3-fluoropropyl]-4-methylsulfonylbenzene is sourced from PubChem (CID 59667762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).