(propan-2-ylideneamino) cyclopenta-1,3-diene-1-sulfonate

C8H11NO3S — CID 150837696

IUPAC(propan-2-ylideneamino) cyclopenta-1,3-diene-1-sulfonate
SMILESCC(C)=NOS(=O)(=O)C1=CC=CC1
InChIInChI=1S/C8H11NO3S/c1-7(2)9-12-13(10,11)8-5-3-4-6-8/h3-5H,6H2,1-2H3
InChIKeyKNIHZSHARUBEHB-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.57
Rot. Bonds3

About (propan-2-ylideneamino) cyclopenta-1,3-diene-1-sulfonate

(propan-2-ylideneamino) cyclopenta-1,3-diene-1-sulfonate (PubChem CID 150837696) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is (propan-2-ylideneamino) cyclopenta-1,3-diene-1-sulfonate.

Molecular Properties

Compound Name(propan-2-ylideneamino) cyclopenta-1,3-diene-1-sulfonate
PubChem CID150837696
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name(propan-2-ylideneamino) cyclopenta-1,3-diene-1-sulfonate
SMILESCC(C)=NOS(=O)(=O)C1=CC=CC1
InChIInChI=1S/C8H11NO3S/c1-7(2)9-12-13(10,11)8-5-3-4-6-8/h3-5H,6H2,1-2H3
InChIKeyKNIHZSHARUBEHB-UHFFFAOYSA-N
XLogP1.57
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) cyclopenta-1,3-diene-1-sulfonate?
The IUPAC name of (propan-2-ylideneamino) cyclopenta-1,3-diene-1-sulfonate (CID 150837696) is (propan-2-ylideneamino) cyclopenta-1,3-diene-1-sulfonate.
What is the SMILES notation for (propan-2-ylideneamino) cyclopenta-1,3-diene-1-sulfonate?
The canonical SMILES for (propan-2-ylideneamino) cyclopenta-1,3-diene-1-sulfonate is CC(C)=NOS(=O)(=O)C1=CC=CC1.
What is the InChIKey of (propan-2-ylideneamino) cyclopenta-1,3-diene-1-sulfonate?
The InChIKey is KNIHZSHARUBEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-7(2)9-12-13(10,11)8-5-3-4-6-8/h3-5H,6H2,1-2H3.
What are the key properties of (propan-2-ylideneamino) cyclopenta-1,3-diene-1-sulfonate?
(propan-2-ylideneamino) cyclopenta-1,3-diene-1-sulfonate has a molecular weight of 201.25 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) cyclopenta-1,3-diene-1-sulfonate is sourced from PubChem (CID 150837696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).