[4-[(4-benzyl-2-oxo-1,3-oxazolidin-5-yl)oxysulfonyl]phenyl]-methoxy-oxoazanium

C17H17N2O7S+ — CID 57067258

IUPAC[4-[(4-benzyl-2-oxo-1,3-oxazolidin-5-yl)oxysulfonyl]phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc(S(=O)(=O)OC2OC(=O)NC2Cc2ccccc2)cc1
InChIInChI=1S/C17H16N2O7S/c1-24-19(21)13-7-9-14(10-8-13)27(22,23)26-16-15(18-17(20)25-16)11-12-5-3-2-4-6-12/h2-10,15-16H,11H2,1H3/p+1
InChIKeyUGXCMJUONHQRPB-UHFFFAOYSA-O
MW393.40 g/mol
LogP2.04
Rot. Bonds7

About [4-[(4-benzyl-2-oxo-1,3-oxazolidin-5-yl)oxysulfonyl]phenyl]-methoxy-oxoazanium

[4-[(4-benzyl-2-oxo-1,3-oxazolidin-5-yl)oxysulfonyl]phenyl]-methoxy-oxoazanium (PubChem CID 57067258) has the molecular formula C17H17N2O7S+ and a molecular weight of 393.40 g/mol. Its IUPAC name is [4-[(4-benzyl-2-oxo-1,3-oxazolidin-5-yl)oxysulfonyl]phenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[4-[(4-benzyl-2-oxo-1,3-oxazolidin-5-yl)oxysulfonyl]phenyl]-methoxy-oxoazanium
PubChem CID57067258
Molecular FormulaC17H17N2O7S+
Molecular Weight393.40 g/mol
Exact Mass393.08
IUPAC Name[4-[(4-benzyl-2-oxo-1,3-oxazolidin-5-yl)oxysulfonyl]phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc(S(=O)(=O)OC2OC(=O)NC2Cc2ccccc2)cc1
InChIInChI=1S/C17H16N2O7S/c1-24-19(21)13-7-9-14(10-8-13)27(22,23)26-16-15(18-17(20)25-16)11-12-5-3-2-4-6-12/h2-10,15-16H,11H2,1H3/p+1
InChIKeyUGXCMJUONHQRPB-UHFFFAOYSA-O
XLogP2.04
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [4-[(4-benzyl-2-oxo-1,3-oxazolidin-5-yl)oxysulfonyl]phenyl]-methoxy-oxoazanium?
The IUPAC name of [4-[(4-benzyl-2-oxo-1,3-oxazolidin-5-yl)oxysulfonyl]phenyl]-methoxy-oxoazanium (CID 57067258) is [4-[(4-benzyl-2-oxo-1,3-oxazolidin-5-yl)oxysulfonyl]phenyl]-methoxy-oxoazanium.
What is the SMILES notation for [4-[(4-benzyl-2-oxo-1,3-oxazolidin-5-yl)oxysulfonyl]phenyl]-methoxy-oxoazanium?
The canonical SMILES for [4-[(4-benzyl-2-oxo-1,3-oxazolidin-5-yl)oxysulfonyl]phenyl]-methoxy-oxoazanium is CO[N+](=O)c1ccc(S(=O)(=O)OC2OC(=O)NC2Cc2ccccc2)cc1.
What is the InChIKey of [4-[(4-benzyl-2-oxo-1,3-oxazolidin-5-yl)oxysulfonyl]phenyl]-methoxy-oxoazanium?
The InChIKey is UGXCMJUONHQRPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16N2O7S/c1-24-19(21)13-7-9-14(10-8-13)27(22,23)26-16-15(18-17(20)25-16)11-12-5-3-2-4-6-12/h2-10,15-16H,11H2,1H3/p+1.
What are the key properties of [4-[(4-benzyl-2-oxo-1,3-oxazolidin-5-yl)oxysulfonyl]phenyl]-methoxy-oxoazanium?
[4-[(4-benzyl-2-oxo-1,3-oxazolidin-5-yl)oxysulfonyl]phenyl]-methoxy-oxoazanium has a molecular weight of 393.40 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-benzyl-2-oxo-1,3-oxazolidin-5-yl)oxysulfonyl]phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 57067258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).