2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane

C19H22O4S — CID 22346063

IUPAC2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C19H22O4S/c1-19(2,3)14-4-8-17(9-5-14)24(20,21)18-10-6-15(7-11-18)22-12-16-13-23-16/h4-11,16H,12-13H2,1-3H3
InChIKeyBCEAQJSVMMKLDQ-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.59
Rot. Bonds5

About 2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane

2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane (PubChem CID 22346063) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane
PubChem CID22346063
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C19H22O4S/c1-19(2,3)14-4-8-17(9-5-14)24(20,21)18-10-6-15(7-11-18)22-12-16-13-23-16/h4-11,16H,12-13H2,1-3H3
InChIKeyBCEAQJSVMMKLDQ-UHFFFAOYSA-N
XLogP3.59
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.59
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

2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane
CID 90352627
[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 102025920
2-(oxiran-2-ylmethoxymethyl)oxirane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 18780787
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane
CID 162006543
2-[[4-[1-(oxiran-2-ylmethoxy)naphthalen-2-yl]sulfonylphenoxy]methyl]oxirane
CID 54445731
4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol
CID 88996492
4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 161041775
2-[[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 59488995
2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate
CID 20607537
2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane
CID 22168382
2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 54048313

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane (CID 22346063) is 2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane is CC(C)(C)c1ccc(S(=O)(=O)c2ccc(OCC3CO3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane?
The InChIKey is BCEAQJSVMMKLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-19(2,3)14-4-8-17(9-5-14)24(20,21)18-10-6-15(7-11-18)22-12-16-13-23-16/h4-11,16H,12-13H2,1-3H3.
What are the key properties of 2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane?
2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane has a molecular weight of 346.45 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane is sourced from PubChem (CID 22346063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).