2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate

C22H26O8S — CID 67511513

IUPAC2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(CS(=O)(=O)Cc2ccc(OCCOC(C)=O)cc2)cc1
InChIInChI=1S/C22H26O8S/c1-17(23)27-11-13-29-21-7-3-19(4-8-21)15-31(25,26)16-20-5-9-22(10-6-20)30-14-12-28-18(2)24/h3-10H,11-16H2,1-2H3
InChIKeyURROLBPZPSWDBR-UHFFFAOYSA-N
MW450.51 g/mol
LogP2.69
Rot. Bonds12

About 2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate

2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate (PubChem CID 67511513) has the molecular formula C22H26O8S and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate
PubChem CID67511513
Molecular FormulaC22H26O8S
Molecular Weight450.51 g/mol
Exact Mass450.13
IUPAC Name2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(CS(=O)(=O)Cc2ccc(OCCOC(C)=O)cc2)cc1
InChIInChI=1S/C22H26O8S/c1-17(23)27-11-13-29-21-7-3-19(4-8-21)15-31(25,26)16-20-5-9-22(10-6-20)30-14-12-28-18(2)24/h3-10H,11-16H2,1-2H3
InChIKeyURROLBPZPSWDBR-UHFFFAOYSA-N
XLogP2.69
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylphenoxy)ethyl acetate
CID 101023594
2-[4-(4-methylbenzoyl)phenoxy]ethyl acetate
CID 141354412
(4-propoxyphenyl)methyl acetate
CID 150263336
2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate
CID 142654793
2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid
CID 46705823
3-[4-(methoxymethoxy)phenyl]propyl acetate
CID 10490110
2-butoxyethyl acetate;2-phenoxyethyl acetate
CID 159790412
4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline
CID 82178347
2-[4-(2-acetyloxyethoxy)-3-aminophenoxy]ethyl acetate
CID 22708942
2-[2-amino-4-(2-aminoethoxy)phenoxy]ethyl acetate
CID 123723244
2-[2-(2-acetyloxyethoxy)phenoxy]ethyl acetate
CID 6421422
2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 22239251

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate?
The IUPAC name of 2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate (CID 67511513) is 2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate.
What is the SMILES notation for 2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate?
The canonical SMILES for 2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate is CC(=O)OCCOc1ccc(CS(=O)(=O)Cc2ccc(OCCOC(C)=O)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate?
The InChIKey is URROLBPZPSWDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O8S/c1-17(23)27-11-13-29-21-7-3-19(4-8-21)15-31(25,26)16-20-5-9-22(10-6-20)30-14-12-28-18(2)24/h3-10H,11-16H2,1-2H3.
What are the key properties of 2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate?
2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate has a molecular weight of 450.51 g/mol, XLogP of 2.69, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate is sourced from PubChem (CID 67511513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).