(2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate

C22H22O5S — CID 60588263

IUPAC(2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate
SMILESCCOCCOc1ccc(S(=O)(=O)Oc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C22H22O5S/c1-2-25-16-17-26-19-12-14-20(15-13-19)28(23,24)27-22-11-7-6-10-21(22)18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3
InChIKeySMIFHUCADIDOOK-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.54
Rot. Bonds9

About (2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate

(2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate (PubChem CID 60588263) has the molecular formula C22H22O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is (2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate.

Molecular Properties

Compound Name(2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate
PubChem CID60588263
Molecular FormulaC22H22O5S
Molecular Weight398.48 g/mol
Exact Mass398.12
IUPAC Name(2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate
SMILESCCOCCOc1ccc(S(=O)(=O)Oc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C22H22O5S/c1-2-25-16-17-26-19-12-14-20(15-13-19)28(23,24)27-22-11-7-6-10-21(22)18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3
InChIKeySMIFHUCADIDOOK-UHFFFAOYSA-N
XLogP4.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Phenol, 4-((4-(phenylmethoxy)phenyl)sulfonyl)-
CID 113063
Decyl(sulfophenoxy)benzenesulfonic acid
CID 89568918
Benzenesulfonic acid, oxybis[decyl-, sodium salt (1:2)
CID 23366630
7-(2-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017346
7-(4-Benzyloxy-phenyl)-heptane-1-sulfonic acid methyl ester
CID 25017611
2-[4-[[3-(2-Methoxyphenyl)phenyl]methoxy]phenyl]sulfonylacetic acid
CID 145976145
Oxirane, 2-methyl-2-((4-((4-(phenylmethoxy)phenyl)sulfonyl)phenoxy)methyl)-
CID 11718506
Naphthalen-2-yl 4-ethoxybenzenesulfonate
CID 5017326
4-(2-Phenylethoxy)benzenesulfonamide
CID 43342475
4-(2,2-Diphenylethoxy)benzenesulfonamide
CID 118729475
7-(2-Benzyloxy-phenyl)-heptanesulfonyl chloride
CID 25017342
Benzenesulfonic acid, oxybis[dodecyl-
CID 121663

Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate?
The IUPAC name of (2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate (CID 60588263) is (2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate.
What is the SMILES notation for (2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate?
The canonical SMILES for (2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate is CCOCCOc1ccc(S(=O)(=O)Oc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of (2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate?
The InChIKey is SMIFHUCADIDOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5S/c1-2-25-16-17-26-19-12-14-20(15-13-19)28(23,24)27-22-11-7-6-10-21(22)18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3.
What are the key properties of (2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate?
(2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate has a molecular weight of 398.48 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate is sourced from PubChem (CID 60588263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).