(2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate

C17H17FNO5S- — CID 58948534

IUPAC(2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate
SMILESO=C(N[C@H](Cc1ccccc1F)CS(=O)(=O)[O-])OCc1ccccc1
InChIInChI=1S/C17H18FNO5S/c18-16-9-5-4-8-14(16)10-15(12-25(21,22)23)19-17(20)24-11-13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,19,20)(H,21,22,23)/p-1/t15-/m1/s1
InChIKeyVNEDQAPUIYJGQU-OAHLLOKOSA-M
MW366.39 g/mol
LogP2.21
Rot. Bonds7

About (2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate

(2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate (PubChem CID 58948534) has the molecular formula C17H17FNO5S- and a molecular weight of 366.39 g/mol. Its IUPAC name is (2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate.

Molecular Properties

Compound Name(2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate
PubChem CID58948534
Molecular FormulaC17H17FNO5S-
Molecular Weight366.39 g/mol
Exact Mass366.08
IUPAC Name(2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate
SMILESO=C(N[C@H](Cc1ccccc1F)CS(=O)(=O)[O-])OCc1ccccc1
InChIInChI=1S/C17H18FNO5S/c18-16-9-5-4-8-14(16)10-15(12-25(21,22)23)19-17(20)24-11-13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,19,20)(H,21,22,23)/p-1/t15-/m1/s1
InChIKeyVNEDQAPUIYJGQU-OAHLLOKOSA-M
XLogP2.21
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate?
The IUPAC name of (2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate (CID 58948534) is (2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate.
What is the SMILES notation for (2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate?
The canonical SMILES for (2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate is O=C(N[C@H](Cc1ccccc1F)CS(=O)(=O)[O-])OCc1ccccc1.
What is the InChIKey of (2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate?
The InChIKey is VNEDQAPUIYJGQU-OAHLLOKOSA-M. The full InChI is InChI=1S/C17H18FNO5S/c18-16-9-5-4-8-14(16)10-15(12-25(21,22)23)19-17(20)24-11-13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,19,20)(H,21,22,23)/p-1/t15-/m1/s1.
What are the key properties of (2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate?
(2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate has a molecular weight of 366.39 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate is sourced from PubChem (CID 58948534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).