2-benzhydryloxyethyl 4-methylsulfonylbenzoate

C23H22O5S — CID 31523676

IUPAC2-benzhydryloxyethyl 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCCOC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22O5S/c1-29(25,26)21-14-12-20(13-15-21)23(24)28-17-16-27-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22H,16-17H2,1H3
InChIKeyYTYFFFFAQDHCAI-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.05
Rot. Bonds8

About 2-benzhydryloxyethyl 4-methylsulfonylbenzoate

2-benzhydryloxyethyl 4-methylsulfonylbenzoate (PubChem CID 31523676) has the molecular formula C23H22O5S and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-benzhydryloxyethyl 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name2-benzhydryloxyethyl 4-methylsulfonylbenzoate
PubChem CID31523676
Molecular FormulaC23H22O5S
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Name2-benzhydryloxyethyl 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCCOC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22O5S/c1-29(25,26)21-14-12-20(13-15-21)23(24)28-17-16-27-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22H,16-17H2,1H3
InChIKeyYTYFFFFAQDHCAI-UHFFFAOYSA-N
XLogP4.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzhydryloxyethyl 4-(carbamoylamino)benzoate
CID 29491093
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
CID 42404573
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate
CID 102290490
2-phenylethyl 4-(methylsulfonylmethyl)benzoate
CID 78776770
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752591
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryloxyethyl 4-methylsulfonylbenzoate?
The IUPAC name of 2-benzhydryloxyethyl 4-methylsulfonylbenzoate (CID 31523676) is 2-benzhydryloxyethyl 4-methylsulfonylbenzoate.
What is the SMILES notation for 2-benzhydryloxyethyl 4-methylsulfonylbenzoate?
The canonical SMILES for 2-benzhydryloxyethyl 4-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(C(=O)OCCOC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-benzhydryloxyethyl 4-methylsulfonylbenzoate?
The InChIKey is YTYFFFFAQDHCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5S/c1-29(25,26)21-14-12-20(13-15-21)23(24)28-17-16-27-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22H,16-17H2,1H3.
What are the key properties of 2-benzhydryloxyethyl 4-methylsulfonylbenzoate?
2-benzhydryloxyethyl 4-methylsulfonylbenzoate has a molecular weight of 410.49 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxyethyl 4-methylsulfonylbenzoate is sourced from PubChem (CID 31523676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).