[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate

C26H27F2N3O8S — CID 87940237

IUPAC[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate
SMILESCN1C[C@@H](CO)Oc2ccc(F)cc21.CN1C[C@@H](COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Oc2ccc(F)cc21
InChIInChI=1S/C16H15FN2O6S.C10H12FNO2/c1-18-9-13(25-16-7-2-11(17)8-15(16)18)10-24-26(22,23)14-5-3-12(4-6-14)19(20)21;1-12-5-8(6-13)14-10-3-2-7(11)4-9(10)12/h2-8,13H,9-10H2,1H3;2-4,8,13H,5-6H2,1H3/t13-;8-/m00/s1
InChIKeySGYMIFSRMUVRSG-GIZSYDTJSA-N
MW579.58 g/mol
LogP3.35
Rot. Bonds6

About [(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate

[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate (PubChem CID 87940237) has the molecular formula C26H27F2N3O8S and a molecular weight of 579.58 g/mol. Its IUPAC name is [(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate
PubChem CID87940237
Molecular FormulaC26H27F2N3O8S
Molecular Weight579.58 g/mol
Exact Mass579.15
IUPAC Name[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate
SMILESCN1C[C@@H](CO)Oc2ccc(F)cc21.CN1C[C@@H](COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Oc2ccc(F)cc21
InChIInChI=1S/C16H15FN2O6S.C10H12FNO2/c1-18-9-13(25-16-7-2-11(17)8-15(16)18)10-24-26(22,23)14-5-3-12(4-6-14)19(20)21;1-12-5-8(6-13)14-10-3-2-7(11)4-9(10)12/h2-8,13H,9-10H2,1H3;2-4,8,13H,5-6H2,1H3/t13-;8-/m00/s1
InChIKeySGYMIFSRMUVRSG-GIZSYDTJSA-N
XLogP3.35
TPSA131.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of [(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate?
The IUPAC name of [(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate (CID 87940237) is [(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate.
What is the SMILES notation for [(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate?
The canonical SMILES for [(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate is CN1C[C@@H](CO)Oc2ccc(F)cc21.CN1C[C@@H](COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Oc2ccc(F)cc21.
What is the InChIKey of [(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate?
The InChIKey is SGYMIFSRMUVRSG-GIZSYDTJSA-N. The full InChI is InChI=1S/C16H15FN2O6S.C10H12FNO2/c1-18-9-13(25-16-7-2-11(17)8-15(16)18)10-24-26(22,23)14-5-3-12(4-6-14)19(20)21;1-12-5-8(6-13)14-10-3-2-7(11)4-9(10)12/h2-8,13H,9-10H2,1H3;2-4,8,13H,5-6H2,1H3/t13-;8-/m00/s1.
What are the key properties of [(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate?
[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate has a molecular weight of 579.58 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 87940237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).