(2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane

C17H18O5S — CID 71361016

IUPAC(2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane
SMILESCS(=O)(=O)c1cc(OC[C@@H]2CO2)ccc1OCc1ccccc1
InChIInChI=1S/C17H18O5S/c1-23(18,19)17-9-14(20-11-15-12-21-15)7-8-16(17)22-10-13-5-3-2-4-6-13/h2-9,15H,10-12H2,1H3/t15-/m1/s1
InChIKeyGOPLTCTUEOUNSP-OAHLLOKOSA-N
MW334.39 g/mol
LogP2.45
Rot. Bonds7

About (2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane

(2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane (PubChem CID 71361016) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is (2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane
PubChem CID71361016
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name(2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane
SMILESCS(=O)(=O)c1cc(OC[C@@H]2CO2)ccc1OCc1ccccc1
InChIInChI=1S/C17H18O5S/c1-23(18,19)17-9-14(20-11-15-12-21-15)7-8-16(17)22-10-13-5-3-2-4-6-13/h2-9,15H,10-12H2,1H3/t15-/m1/s1
InChIKeyGOPLTCTUEOUNSP-OAHLLOKOSA-N
XLogP2.45
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate
CID 11465077
(3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate
CID 57018899
tert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate
CID 54337575
sodium 5-methoxy-2-phenylmethoxybenzenesulfonate
CID 112758476
2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane
CID 21036009
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163
N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197
4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene
CID 75487824
[4-[(4-methoxyphenyl)methoxy]-3-methylsulfonylphenyl]methanol
CID 142526629
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane?
The IUPAC name of (2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane (CID 71361016) is (2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane.
What is the SMILES notation for (2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane?
The canonical SMILES for (2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane is CS(=O)(=O)c1cc(OC[C@@H]2CO2)ccc1OCc1ccccc1.
What is the InChIKey of (2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane?
The InChIKey is GOPLTCTUEOUNSP-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18O5S/c1-23(18,19)17-9-14(20-11-15-12-21-15)7-8-16(17)22-10-13-5-3-2-4-6-13/h2-9,15H,10-12H2,1H3/t15-/m1/s1.
What are the key properties of (2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane?
(2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane has a molecular weight of 334.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane is sourced from PubChem (CID 71361016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).