1-(2,5-dichlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile

C13H13Cl2NO4S — CID 64906058

IUPAC1-(2,5-dichlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(S(=O)(=O)c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H13Cl2NO4S/c1-19-13(20-2)6-12(7-13,8-16)21(17,18)11-5-9(14)3-4-10(11)15/h3-5H,6-7H2,1-2H3
InChIKeyUIGKSIHQMBDZPL-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.81
Rot. Bonds4

About 1-(2,5-dichlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile

1-(2,5-dichlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile (PubChem CID 64906058) has the molecular formula C13H13Cl2NO4S and a molecular weight of 350.22 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile
PubChem CID64906058
Molecular FormulaC13H13Cl2NO4S
Molecular Weight350.22 g/mol
Exact Mass348.99
IUPAC Name1-(2,5-dichlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(S(=O)(=O)c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H13Cl2NO4S/c1-19-13(20-2)6-12(7-13,8-16)21(17,18)11-5-9(14)3-4-10(11)15/h3-5H,6-7H2,1-2H3
InChIKeyUIGKSIHQMBDZPL-UHFFFAOYSA-N
XLogP2.81
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.81
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-(2,5-dichlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile?
The IUPAC name of 1-(2,5-dichlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile (CID 64906058) is 1-(2,5-dichlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2,5-dichlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2,5-dichlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile is COC1(OC)CC(C#N)(S(=O)(=O)c2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 1-(2,5-dichlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile?
The InChIKey is UIGKSIHQMBDZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO4S/c1-19-13(20-2)6-12(7-13,8-16)21(17,18)11-5-9(14)3-4-10(11)15/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-(2,5-dichlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile?
1-(2,5-dichlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile has a molecular weight of 350.22 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile is sourced from PubChem (CID 64906058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).