[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate

C20H26O5S — CID 150985802

IUPAC[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate
SMILESCCO[C@@H](C)Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H26O5S/c1-4-23-16(2)15-18-7-9-19(10-8-18)24-14-13-17-5-11-20(12-6-17)25-26(3,21)22/h5-12,16H,4,13-15H2,1-3H3/t16-/m0/s1
InChIKeyLRBCUWKYRSAUQL-INIZCTEOSA-N
MW378.49 g/mol
LogP3.61
Rot. Bonds10

About [4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate

[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate (PubChem CID 150985802) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is [4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate
PubChem CID150985802
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate
SMILESCCO[C@@H](C)Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H26O5S/c1-4-23-16(2)15-18-7-9-19(10-8-18)24-14-13-17-5-11-20(12-6-17)25-26(3,21)22/h5-12,16H,4,13-15H2,1-3H3/t16-/m0/s1
InChIKeyLRBCUWKYRSAUQL-INIZCTEOSA-N
XLogP3.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid
CID 150637391
[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 123170529
[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen
CID 153338414
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
bicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid
CID 22988775
methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 86607523
(3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid
CID 87893615
(4-octoxyphenyl) methanesulfonate
CID 174582509
[4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate
CID 87845434
S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate
CID 11643158
[4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid
CID 175073287
trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 59798411

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate (CID 150985802) is [4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate is CCO[C@@H](C)Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1.
What is the InChIKey of [4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate?
The InChIKey is LRBCUWKYRSAUQL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26O5S/c1-4-23-16(2)15-18-7-9-19(10-8-18)24-14-13-17-5-11-20(12-6-17)25-26(3,21)22/h5-12,16H,4,13-15H2,1-3H3/t16-/m0/s1.
What are the key properties of [4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate?
[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate has a molecular weight of 378.49 g/mol, XLogP of 3.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate is sourced from PubChem (CID 150985802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).