phenyl 2-phenylethanesulfonate

C14H14O3S — CID 4041082

IUPACphenyl 2-phenylethanesulfonate
SMILESO=S(=O)(CCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C14H14O3S/c15-18(16,17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeySIIRGXSVLXWTAX-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.64
Rot. Bonds5

About phenyl 2-phenylethanesulfonate

phenyl 2-phenylethanesulfonate (PubChem CID 4041082) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is phenyl 2-phenylethanesulfonate.

Molecular Properties

Compound Namephenyl 2-phenylethanesulfonate
PubChem CID4041082
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Namephenyl 2-phenylethanesulfonate
SMILESO=S(=O)(CCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C14H14O3S/c15-18(16,17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeySIIRGXSVLXWTAX-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 1551564
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CID 82515
CID 82515
CID 223146
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CID 7313953
CID 7313953
CID 5889656
CID 5889656
CID 6161619
CID 6161619
CID 270323
CID 270323
CID 15074559
CID 15074559
CID 347570
CID 347570

Frequently Asked Questions

What is the IUPAC name of phenyl 2-phenylethanesulfonate?
The IUPAC name of phenyl 2-phenylethanesulfonate (CID 4041082) is phenyl 2-phenylethanesulfonate.
What is the SMILES notation for phenyl 2-phenylethanesulfonate?
The canonical SMILES for phenyl 2-phenylethanesulfonate is O=S(=O)(CCc1ccccc1)Oc1ccccc1.
What is the InChIKey of phenyl 2-phenylethanesulfonate?
The InChIKey is SIIRGXSVLXWTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c15-18(16,17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2.
What are the key properties of phenyl 2-phenylethanesulfonate?
phenyl 2-phenylethanesulfonate has a molecular weight of 262.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-phenylethanesulfonate is sourced from PubChem (CID 4041082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).