(1R)-2-(benzenesulfonyl)-1-[(2S)-1-tritylaziridin-2-yl]prop-2-en-1-ol

C30H27NO3S — CID 100932574

IUPAC(1R)-2-(benzenesulfonyl)-1-[(2S)-1-tritylaziridin-2-yl]prop-2-en-1-ol
SMILESC=C([C@H](O)[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H27NO3S/c1-23(35(33,34)27-20-12-5-13-21-27)29(32)28-22-31(28)30(24-14-6-2-7-15-24,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-21,28-29,32H,1,22H2/t28-,29-,31?/m0/s1
InChIKeyCKZKMVVHJFVOJS-MYABOAQRSA-N
MW481.62 g/mol
LogP5.01
Rot. Bonds8

About (1R)-2-(benzenesulfonyl)-1-[(2S)-1-tritylaziridin-2-yl]prop-2-en-1-ol

(1R)-2-(benzenesulfonyl)-1-[(2S)-1-tritylaziridin-2-yl]prop-2-en-1-ol (PubChem CID 100932574) has the molecular formula C30H27NO3S and a molecular weight of 481.62 g/mol. Its IUPAC name is (1R)-2-(benzenesulfonyl)-1-[(2S)-1-tritylaziridin-2-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(1R)-2-(benzenesulfonyl)-1-[(2S)-1-tritylaziridin-2-yl]prop-2-en-1-ol
PubChem CID100932574
Molecular FormulaC30H27NO3S
Molecular Weight481.62 g/mol
Exact Mass481.17
IUPAC Name(1R)-2-(benzenesulfonyl)-1-[(2S)-1-tritylaziridin-2-yl]prop-2-en-1-ol
SMILESC=C([C@H](O)[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H27NO3S/c1-23(35(33,34)27-20-12-5-13-21-27)29(32)28-22-31(28)30(24-14-6-2-7-15-24,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-21,28-29,32H,1,22H2/t28-,29-,31?/m0/s1
InChIKeyCKZKMVVHJFVOJS-MYABOAQRSA-N
XLogP5.01
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol
CID 141308119
1-(1-tritylaziridin-2-yl)propan-1-ol
CID 163775047
2-(benzenesulfonyl)-1,1-diphenylprop-2-en-1-ol
CID 139779830
tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
CID 16744456
2-diphenylphosphoryl-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol
CID 165163748
3,3,3-trifluoroprop-1-en-2-ylsulfonylbenzene
CID 10922506
2-(1-tritylaziridin-2-yl)propan-2-ol
CID 134197925
(2S)-1-tritylpyrrolidine-2,4-dicarboxylic acid
CID 69364853
(2S,4S)-4-hydroxy-1-tritylpyrrolidine-2-carboxylic acid
CID 15927496
2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol
CID 10892528
2-(benzenesulfonyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-ol
CID 23656577
tert-butyl 2-[2-acetyloxy-3-(benzenesulfonyl)but-3-enyl]piperidine-1-carboxylate
CID 16744843

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(benzenesulfonyl)-1-[(2S)-1-tritylaziridin-2-yl]prop-2-en-1-ol?
The IUPAC name of (1R)-2-(benzenesulfonyl)-1-[(2S)-1-tritylaziridin-2-yl]prop-2-en-1-ol (CID 100932574) is (1R)-2-(benzenesulfonyl)-1-[(2S)-1-tritylaziridin-2-yl]prop-2-en-1-ol.
What is the SMILES notation for (1R)-2-(benzenesulfonyl)-1-[(2S)-1-tritylaziridin-2-yl]prop-2-en-1-ol?
The canonical SMILES for (1R)-2-(benzenesulfonyl)-1-[(2S)-1-tritylaziridin-2-yl]prop-2-en-1-ol is C=C([C@H](O)[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R)-2-(benzenesulfonyl)-1-[(2S)-1-tritylaziridin-2-yl]prop-2-en-1-ol?
The InChIKey is CKZKMVVHJFVOJS-MYABOAQRSA-N. The full InChI is InChI=1S/C30H27NO3S/c1-23(35(33,34)27-20-12-5-13-21-27)29(32)28-22-31(28)30(24-14-6-2-7-15-24,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-21,28-29,32H,1,22H2/t28-,29-,31?/m0/s1.
What are the key properties of (1R)-2-(benzenesulfonyl)-1-[(2S)-1-tritylaziridin-2-yl]prop-2-en-1-ol?
(1R)-2-(benzenesulfonyl)-1-[(2S)-1-tritylaziridin-2-yl]prop-2-en-1-ol has a molecular weight of 481.62 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(benzenesulfonyl)-1-[(2S)-1-tritylaziridin-2-yl]prop-2-en-1-ol is sourced from PubChem (CID 100932574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).