(4-phenoxyphenyl) 2-phenylethanesulfonate

C20H18O4S — CID 4012285

IUPAC(4-phenoxyphenyl) 2-phenylethanesulfonate
SMILESO=S(=O)(CCc1ccccc1)Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H18O4S/c21-25(22,16-15-17-7-3-1-4-8-17)24-20-13-11-19(12-14-20)23-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyMMVRKKLECAWFTN-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.43
Rot. Bonds7

About (4-phenoxyphenyl) 2-phenylethanesulfonate

(4-phenoxyphenyl) 2-phenylethanesulfonate (PubChem CID 4012285) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is (4-phenoxyphenyl) 2-phenylethanesulfonate.

Molecular Properties

Compound Name(4-phenoxyphenyl) 2-phenylethanesulfonate
PubChem CID4012285
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Name(4-phenoxyphenyl) 2-phenylethanesulfonate
SMILESO=S(=O)(CCc1ccccc1)Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H18O4S/c21-25(22,16-15-17-7-3-1-4-8-17)24-20-13-11-19(12-14-20)23-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyMMVRKKLECAWFTN-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 2-phenylethanesulfonate
CID 14572616
naphthalen-2-yl 2-phenylethanesulfonate
CID 3594047
diphenyl ethane-1,2-disulfonate
CID 4219954
(3-iodophenyl) 2-phenylethanesulfonate
CID 47315670
[4-(hydrazinecarbonyl)phenyl] 2-phenylethanesulfonate
CID 3678655
2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid
CID 88738798
[4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate
CID 60538267
[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536539
iodo 2-phenylethanesulfonate
CID 141112616
[4-(6-phenylhexoxy)phenyl] propane-1-sulfonate
CID 22073315
[3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate
CID 60538324
phenyl 2-(1H-indol-5-yl)ethanesulfonate
CID 87692808

Frequently Asked Questions

What is the IUPAC name of (4-phenoxyphenyl) 2-phenylethanesulfonate?
The IUPAC name of (4-phenoxyphenyl) 2-phenylethanesulfonate (CID 4012285) is (4-phenoxyphenyl) 2-phenylethanesulfonate.
What is the SMILES notation for (4-phenoxyphenyl) 2-phenylethanesulfonate?
The canonical SMILES for (4-phenoxyphenyl) 2-phenylethanesulfonate is O=S(=O)(CCc1ccccc1)Oc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (4-phenoxyphenyl) 2-phenylethanesulfonate?
The InChIKey is MMVRKKLECAWFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S/c21-25(22,16-15-17-7-3-1-4-8-17)24-20-13-11-19(12-14-20)23-18-9-5-2-6-10-18/h1-14H,15-16H2.
What are the key properties of (4-phenoxyphenyl) 2-phenylethanesulfonate?
(4-phenoxyphenyl) 2-phenylethanesulfonate has a molecular weight of 354.43 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenoxyphenyl) 2-phenylethanesulfonate is sourced from PubChem (CID 4012285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).