(1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile

C17H13NO3S — CID 124859295

IUPAC(1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile
SMILESN#C[C@]1(C=O)[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H13NO3S/c18-11-17(12-19)15(13-7-3-1-4-8-13)16(17)22(20,21)14-9-5-2-6-10-14/h1-10,12,15-16H/t15-,16-,17+/m1/s1
InChIKeyXQDTZJRELDUSEJ-ZACQAIPSSA-N
MW311.36 g/mol
LogP2.34
Rot. Bonds4

About (1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile

(1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile (PubChem CID 124859295) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is (1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile
PubChem CID124859295
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name(1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile
SMILESN#C[C@]1(C=O)[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H13NO3S/c18-11-17(12-19)15(13-7-3-1-4-8-13)16(17)22(20,21)14-9-5-2-6-10-14/h1-10,12,15-16H/t15-,16-,17+/m1/s1
InChIKeyXQDTZJRELDUSEJ-ZACQAIPSSA-N
XLogP2.34
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile?
The IUPAC name of (1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile (CID 124859295) is (1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile?
The canonical SMILES for (1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile is N#C[C@]1(C=O)[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile?
The InChIKey is XQDTZJRELDUSEJ-ZACQAIPSSA-N. The full InChI is InChI=1S/C17H13NO3S/c18-11-17(12-19)15(13-7-3-1-4-8-13)16(17)22(20,21)14-9-5-2-6-10-14/h1-10,12,15-16H/t15-,16-,17+/m1/s1.
What are the key properties of (1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile?
(1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile has a molecular weight of 311.36 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile is sourced from PubChem (CID 124859295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).