trans-(1R,4S)-1-(benzenesulfonyl)-2,2,3,3-tetramethoxy-4-[(Z)-2-phenylethenyl]cyclobutane-1-carbonitrile

C23H25NO6S — CID 40733941

IUPACtrans-(1R,4S)-1-(benzenesulfonyl)-2,2,3,3-tetramethoxy-4-[(Z)-2-phenylethenyl]cyclobutane-1-carbonitrile
SMILESCOC1(OC)[C@H](/C=C\c2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC
InChIInChI=1S/C23H25NO6S/c1-27-22(28-2)20(16-15-18-11-7-5-8-12-18)21(17-24,23(22,29-3)30-4)31(25,26)19-13-9-6-10-14-19/h5-16,20H,1-4H3/b16-15+/t20-,21+/m1/s1
InChIKeyUHQVHKNFNDMQKB-NHQVPKDKSA-N
MW443.52 g/mol
LogP3.04
Rot. Bonds8

About trans-(1R,4S)-1-(benzenesulfonyl)-2,2,3,3-tetramethoxy-4-[(Z)-2-phenylethenyl]cyclobutane-1-carbonitrile

trans-(1R,4S)-1-(benzenesulfonyl)-2,2,3,3-tetramethoxy-4-[(Z)-2-phenylethenyl]cyclobutane-1-carbonitrile (PubChem CID 40733941) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is trans-(1R,4S)-1-(benzenesulfonyl)-2,2,3,3-tetramethoxy-4-[(Z)-2-phenylethenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1R,4S)-1-(benzenesulfonyl)-2,2,3,3-tetramethoxy-4-[(Z)-2-phenylethenyl]cyclobutane-1-carbonitrile
PubChem CID40733941
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Nametrans-(1R,4S)-1-(benzenesulfonyl)-2,2,3,3-tetramethoxy-4-[(Z)-2-phenylethenyl]cyclobutane-1-carbonitrile
SMILESCOC1(OC)[C@H](/C=C\c2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC
InChIInChI=1S/C23H25NO6S/c1-27-22(28-2)20(16-15-18-11-7-5-8-12-18)21(17-24,23(22,29-3)30-4)31(25,26)19-13-9-6-10-14-19/h5-16,20H,1-4H3/b16-15+/t20-,21+/m1/s1
InChIKeyUHQVHKNFNDMQKB-NHQVPKDKSA-N
XLogP3.04
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-tetramethoxy-4-[2-(4-methylphenyl)ethenyl]cyclobutane-1,1-dicarbonitrile
CID 3616713
cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 122201867
cis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate
CID 122201868
trans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile
CID 46203818
[(E)-2-(benzenesulfonyl)ethenyl]benzene
CID 736143
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
(1E,3E)-2-(benzenesulfonyl)-N,N-dimethyl-4-phenylbuta-1,3-dien-1-amine
CID 6367762
methyl 2,2-dimethyl-3-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate
CID 18624831
2-[(E)-2-phenylethenyl]cyclopentane-1,1-dicarbonitrile
CID 11138716
CID 159387083
CID 159387083
cis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile
CID 99998980
CID 70569152
CID 70569152

Frequently Asked Questions

What is the IUPAC name of trans-(1R,4S)-1-(benzenesulfonyl)-2,2,3,3-tetramethoxy-4-[(Z)-2-phenylethenyl]cyclobutane-1-carbonitrile?
The IUPAC name of trans-(1R,4S)-1-(benzenesulfonyl)-2,2,3,3-tetramethoxy-4-[(Z)-2-phenylethenyl]cyclobutane-1-carbonitrile (CID 40733941) is trans-(1R,4S)-1-(benzenesulfonyl)-2,2,3,3-tetramethoxy-4-[(Z)-2-phenylethenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for trans-(1R,4S)-1-(benzenesulfonyl)-2,2,3,3-tetramethoxy-4-[(Z)-2-phenylethenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for trans-(1R,4S)-1-(benzenesulfonyl)-2,2,3,3-tetramethoxy-4-[(Z)-2-phenylethenyl]cyclobutane-1-carbonitrile is COC1(OC)[C@H](/C=C\c2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC.
What is the InChIKey of trans-(1R,4S)-1-(benzenesulfonyl)-2,2,3,3-tetramethoxy-4-[(Z)-2-phenylethenyl]cyclobutane-1-carbonitrile?
The InChIKey is UHQVHKNFNDMQKB-NHQVPKDKSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-27-22(28-2)20(16-15-18-11-7-5-8-12-18)21(17-24,23(22,29-3)30-4)31(25,26)19-13-9-6-10-14-19/h5-16,20H,1-4H3/b16-15+/t20-,21+/m1/s1.
What are the key properties of trans-(1R,4S)-1-(benzenesulfonyl)-2,2,3,3-tetramethoxy-4-[(Z)-2-phenylethenyl]cyclobutane-1-carbonitrile?
trans-(1R,4S)-1-(benzenesulfonyl)-2,2,3,3-tetramethoxy-4-[(Z)-2-phenylethenyl]cyclobutane-1-carbonitrile has a molecular weight of 443.52 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,4S)-1-(benzenesulfonyl)-2,2,3,3-tetramethoxy-4-[(Z)-2-phenylethenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 40733941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).