cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate

C24H19NO6S — CID 122201867

IUPACcis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2cccc3ccccc23)[C@]1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H19NO6S/c1-30-21(26)24(22(27)31-2)20(19-14-8-10-16-9-6-7-13-18(16)19)23(24,15-25)32(28,29)17-11-4-3-5-12-17/h3-14,20H,1-2H3/t20-,23-/m0/s1
InChIKeyNDTDJXMOSDDKNO-REWPJTCUSA-N
MW449.48 g/mol
LogP3.01
Rot. Bonds5

About cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate

cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate (PubChem CID 122201867) has the molecular formula C24H19NO6S and a molecular weight of 449.48 g/mol. Its IUPAC name is cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
PubChem CID122201867
Molecular FormulaC24H19NO6S
Molecular Weight449.48 g/mol
Exact Mass449.09
IUPAC Namecis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2cccc3ccccc23)[C@]1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H19NO6S/c1-30-21(26)24(22(27)31-2)20(19-14-8-10-16-9-6-7-13-18(16)19)23(24,15-25)32(28,29)17-11-4-3-5-12-17/h3-14,20H,1-2H3/t20-,23-/m0/s1
InChIKeyNDTDJXMOSDDKNO-REWPJTCUSA-N
XLogP3.01
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate (CID 122201867) is cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](c2cccc3ccccc23)[C@]1(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate?
The InChIKey is NDTDJXMOSDDKNO-REWPJTCUSA-N. The full InChI is InChI=1S/C24H19NO6S/c1-30-21(26)24(22(27)31-2)20(19-14-8-10-16-9-6-7-13-18(16)19)23(24,15-25)32(28,29)17-11-4-3-5-12-17/h3-14,20H,1-2H3/t20-,23-/m0/s1.
What are the key properties of cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate?
cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate has a molecular weight of 449.48 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 122201867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).