(1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid

C16H14N2O7S2 — CID 59317640

About (1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid

(1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid (PubChem CID 59317640) has the molecular formula C16H14N2O7S2 and a molecular weight of 410.43 g/mol. Its IUPAC name is (1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid.

Molecular Properties

• Compound Name: (1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid
• PubChem CID: 59317640
• Molecular Formula: C16H14N2O7S2
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.02
• IUPAC Name: (1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid
• SMILES: O=C1OCC2=C1N1C(=O)[C@@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)O)[C@H]1SC2
• InChI: InChI=1S/C16H14N2O7S2/c19-13(12(27(22,23)24)8-4-2-1-3-5-8)17-10-14(20)18-11-9(6-25-16(11)21)7-26-15(10)18/h1-5,10,12,15H,6-7H2,(H,17,19)(H,22,23,24)/t10-,12-,15-/m1/s1
• InChIKey: OCPOTINGOLCVSJ-IXPVHAAZSA-N
• XLogP: -0.17
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid?

The IUPAC name of (1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid (CID 59317640) is (1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid.

What is the SMILES notation for (1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid?

The canonical SMILES for (1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid is O=C1OCC2=C1N1C(=O)[C@@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)O)[C@H]1SC2.

What is the InChIKey of (1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid?

The InChIKey is OCPOTINGOLCVSJ-IXPVHAAZSA-N. The full InChI is InChI=1S/C16H14N2O7S2/c19-13(12(27(22,23)24)8-4-2-1-3-5-8)17-10-14(20)18-11-9(6-25-16(11)21)7-26-15(10)18/h1-5,10,12,15H,6-7H2,(H,17,19)(H,22,23,24)/t10-,12-,15-/m1/s1.

What are the key properties of (1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid?

(1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid has a molecular weight of 410.43 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid is sourced from PubChem (CID 59317640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).