(1R,4R,7R,8R)-6-oxo-5-azatetracyclo[5.5.0.01,8.04,8]dodeca-2,9,11-triene-5-sulfonyl chloride

C11H8ClNO3S — CID 98554884

IUPAC(1R,4R,7R,8R)-6-oxo-5-azatetracyclo[5.5.0.01,8.04,8]dodeca-2,9,11-triene-5-sulfonyl chloride
SMILESO=C1[C@@H]2[C@]34C=CC=C[C@@]23[C@@H](C=C4)N1S(=O)(=O)Cl
InChIInChI=1S/C11H8ClNO3S/c12-17(15,16)13-7-3-6-10-4-1-2-5-11(7,10)8(10)9(13)14/h1-8H/t7-,8-,10-,11-/m1/s1
InChIKeyPCFDZBGMSCESMU-YJFSRANCSA-N
MW269.71 g/mol
LogP0.98
Rot. Bonds1

About (1R,4R,7R,8R)-6-oxo-5-azatetracyclo[5.5.0.01,8.04,8]dodeca-2,9,11-triene-5-sulfonyl chloride

(1R,4R,7R,8R)-6-oxo-5-azatetracyclo[5.5.0.01,8.04,8]dodeca-2,9,11-triene-5-sulfonyl chloride (PubChem CID 98554884) has the molecular formula C11H8ClNO3S and a molecular weight of 269.71 g/mol. Its IUPAC name is (1R,4R,7R,8R)-6-oxo-5-azatetracyclo[5.5.0.01,8.04,8]dodeca-2,9,11-triene-5-sulfonyl chloride.

Molecular Properties

Compound Name(1R,4R,7R,8R)-6-oxo-5-azatetracyclo[5.5.0.01,8.04,8]dodeca-2,9,11-triene-5-sulfonyl chloride
PubChem CID98554884
Molecular FormulaC11H8ClNO3S
Molecular Weight269.71 g/mol
Exact Mass268.99
IUPAC Name(1R,4R,7R,8R)-6-oxo-5-azatetracyclo[5.5.0.01,8.04,8]dodeca-2,9,11-triene-5-sulfonyl chloride
SMILESO=C1[C@@H]2[C@]34C=CC=C[C@@]23[C@@H](C=C4)N1S(=O)(=O)Cl
InChIInChI=1S/C11H8ClNO3S/c12-17(15,16)13-7-3-6-10-4-1-2-5-11(7,10)8(10)9(13)14/h1-8H/t7-,8-,10-,11-/m1/s1
InChIKeyPCFDZBGMSCESMU-YJFSRANCSA-N
XLogP0.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,7R,8R)-6-oxo-5-azatetracyclo[5.5.0.01,8.04,8]dodeca-2,9,11-triene-5-sulfonyl chloride?
The IUPAC name of (1R,4R,7R,8R)-6-oxo-5-azatetracyclo[5.5.0.01,8.04,8]dodeca-2,9,11-triene-5-sulfonyl chloride (CID 98554884) is (1R,4R,7R,8R)-6-oxo-5-azatetracyclo[5.5.0.01,8.04,8]dodeca-2,9,11-triene-5-sulfonyl chloride.
What is the SMILES notation for (1R,4R,7R,8R)-6-oxo-5-azatetracyclo[5.5.0.01,8.04,8]dodeca-2,9,11-triene-5-sulfonyl chloride?
The canonical SMILES for (1R,4R,7R,8R)-6-oxo-5-azatetracyclo[5.5.0.01,8.04,8]dodeca-2,9,11-triene-5-sulfonyl chloride is O=C1[C@@H]2[C@]34C=CC=C[C@@]23[C@@H](C=C4)N1S(=O)(=O)Cl.
What is the InChIKey of (1R,4R,7R,8R)-6-oxo-5-azatetracyclo[5.5.0.01,8.04,8]dodeca-2,9,11-triene-5-sulfonyl chloride?
The InChIKey is PCFDZBGMSCESMU-YJFSRANCSA-N. The full InChI is InChI=1S/C11H8ClNO3S/c12-17(15,16)13-7-3-6-10-4-1-2-5-11(7,10)8(10)9(13)14/h1-8H/t7-,8-,10-,11-/m1/s1.
What are the key properties of (1R,4R,7R,8R)-6-oxo-5-azatetracyclo[5.5.0.01,8.04,8]dodeca-2,9,11-triene-5-sulfonyl chloride?
(1R,4R,7R,8R)-6-oxo-5-azatetracyclo[5.5.0.01,8.04,8]dodeca-2,9,11-triene-5-sulfonyl chloride has a molecular weight of 269.71 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7R,8R)-6-oxo-5-azatetracyclo[5.5.0.01,8.04,8]dodeca-2,9,11-triene-5-sulfonyl chloride is sourced from PubChem (CID 98554884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).