(2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane

C16H16O4S — CID 14385184

IUPAC(2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane
SMILES[2H][C@]1(S(=O)(=O)c2ccccc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C16H16O4S/c17-21(18,14-9-5-2-6-10-14)16-15(20-16)12-19-11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16-/m1/s1/i16D
InChIKeyYBZZPLBDYSEAAC-HCPKTTAJSA-N
MW305.37 g/mol
LogP2.40
Rot. Bonds6

About (2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane

(2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane (PubChem CID 14385184) has the molecular formula C16H16O4S and a molecular weight of 305.37 g/mol. Its IUPAC name is (2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane.

Molecular Properties

Compound Name(2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane
PubChem CID14385184
Molecular FormulaC16H16O4S
Molecular Weight305.37 g/mol
Exact Mass305.08
IUPAC Name(2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane
SMILES[2H][C@]1(S(=O)(=O)c2ccccc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C16H16O4S/c17-21(18,14-9-5-2-6-10-14)16-15(20-16)12-19-11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16-/m1/s1/i16D
InChIKeyYBZZPLBDYSEAAC-HCPKTTAJSA-N
XLogP2.40
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
US8815951, Epoxide Hydrolase Inhibitor 4
CID 86766822
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (Z)-
CID 3053243
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (E)-
CID 3053244
2-(4-Methanesulfonylphenyl)oxirane
CID 16792009
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
CID 56659316
2-(Benzenesulfonyl)-3-(4-fluorophenyl)oxirane
CID 73345888
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
2-(Benzyloxy)ethyl 4-methylbenzenesulfonate
CID 561375

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane?
The IUPAC name of (2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane (CID 14385184) is (2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane.
What is the SMILES notation for (2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane?
The canonical SMILES for (2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane is [2H][C@]1(S(=O)(=O)c2ccccc2)O[C@@H]1COCc1ccccc1.
What is the InChIKey of (2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane?
The InChIKey is YBZZPLBDYSEAAC-HCPKTTAJSA-N. The full InChI is InChI=1S/C16H16O4S/c17-21(18,14-9-5-2-6-10-14)16-15(20-16)12-19-11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16-/m1/s1/i16D.
What are the key properties of (2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane?
(2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane has a molecular weight of 305.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane is sourced from PubChem (CID 14385184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).