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

C13H13F2NO4S — CID 64904408

IUPAC1-(2,5-difluorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(S(=O)(=O)c2cc(F)ccc2F)C1
InChIInChI=1S/C13H13F2NO4S/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
InChIKeyQQUZTYTVQBXRBO-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.78
Rot. Bonds4

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

1-(2,5-difluorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile (PubChem CID 64904408) has the molecular formula C13H13F2NO4S and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile
PubChem CID64904408
Molecular FormulaC13H13F2NO4S
Molecular Weight317.31 g/mol
Exact Mass317.05
IUPAC Name1-(2,5-difluorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(S(=O)(=O)c2cc(F)ccc2F)C1
InChIInChI=1S/C13H13F2NO4S/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
InChIKeyQQUZTYTVQBXRBO-UHFFFAOYSA-N
XLogP1.78
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.78
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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Related Compounds

1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile
CID 64997987
1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile
CID 64997986
1-(3,4-difluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile
CID 64998040
5-(2-fluorophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile
CID 65008387
1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile
CID 64997883
1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842312
1-(2-methoxyphenyl)sulfonylcyclopropane-1-carbonitrile
CID 116855151
(2,5-difluorophenyl)-imino-methyl-oxo-λ6-sulfane
CID 125424666
N-tert-butyl-2,5-difluorobenzenesulfonamide
CID 17375863
1-(3-fluorophenyl)sulfonylcyclopropane-1-carbonitrile
CID 116855146
2,5-difluorobenzenesulfonic acid;hydrochloride
CID 174777821
4-(2,5-difluorophenyl)sulfonyl-6-(methoxymethyl)-2,2-dimethylmorpholine
CID 128975324

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile?
The IUPAC name of 1-(2,5-difluorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile (CID 64904408) is 1-(2,5-difluorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2,5-difluorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2,5-difluorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile is COC1(OC)CC(C#N)(S(=O)(=O)c2cc(F)ccc2F)C1.
What is the InChIKey of 1-(2,5-difluorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile?
The InChIKey is QQUZTYTVQBXRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4S/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-difluorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile?
1-(2,5-difluorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile has a molecular weight of 317.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile is sourced from PubChem (CID 64904408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).