1-(2-chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile

C13H14ClNO4S — CID 64906477

IUPAC1-(2-chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(S(=O)(=O)c2ccccc2Cl)C1
InChIInChI=1S/C13H14ClNO4S/c1-18-13(19-2)7-12(8-13,9-15)20(16,17)11-6-4-3-5-10(11)14/h3-6H,7-8H2,1-2H3
InChIKeyZLYVXQZOIVHKMO-UHFFFAOYSA-N
MW315.78 g/mol
LogP2.16
Rot. Bonds4

About 1-(2-chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile

1-(2-chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile (PubChem CID 64906477) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile
PubChem CID64906477
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name1-(2-chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(S(=O)(=O)c2ccccc2Cl)C1
InChIInChI=1S/C13H14ClNO4S/c1-18-13(19-2)7-12(8-13,9-15)20(16,17)11-6-4-3-5-10(11)14/h3-6H,7-8H2,1-2H3
InChIKeyZLYVXQZOIVHKMO-UHFFFAOYSA-N
XLogP2.16
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile?
The IUPAC name of 1-(2-chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile (CID 64906477) is 1-(2-chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2-chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2-chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile is COC1(OC)CC(C#N)(S(=O)(=O)c2ccccc2Cl)C1.
What is the InChIKey of 1-(2-chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile?
The InChIKey is ZLYVXQZOIVHKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c1-18-13(19-2)7-12(8-13,9-15)20(16,17)11-6-4-3-5-10(11)14/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile?
1-(2-chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile has a molecular weight of 315.78 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile is sourced from PubChem (CID 64906477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).