sodium 2-(4-phenylphenyl)ethanesulfonate

C14H13NaO3S — CID 139888452

IUPACsodium 2-(4-phenylphenyl)ethanesulfonate
SMILESO=S(=O)([O-])CCc1ccc(-c2ccccc2)cc1.[Na+]
InChIInChI=1S/C14H14O3S.Na/c15-18(16,17)11-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13;/h1-9H,10-11H2,(H,15,16,17);/q;+1/p-1
InChIKeyRRFKOVZRGJOZDR-UHFFFAOYSA-M
MW284.31 g/mol
LogP-0.55
Rot. Bonds4

About sodium 2-(4-phenylphenyl)ethanesulfonate

sodium 2-(4-phenylphenyl)ethanesulfonate (PubChem CID 139888452) has the molecular formula C14H13NaO3S and a molecular weight of 284.31 g/mol. Its IUPAC name is sodium 2-(4-phenylphenyl)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(4-phenylphenyl)ethanesulfonate
PubChem CID139888452
Molecular FormulaC14H13NaO3S
Molecular Weight284.31 g/mol
Exact Mass284.05
IUPAC Namesodium 2-(4-phenylphenyl)ethanesulfonate
SMILESO=S(=O)([O-])CCc1ccc(-c2ccccc2)cc1.[Na+]
InChIInChI=1S/C14H14O3S.Na/c15-18(16,17)11-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13;/h1-9H,10-11H2,(H,15,16,17);/q;+1/p-1
InChIKeyRRFKOVZRGJOZDR-UHFFFAOYSA-M
XLogP-0.55
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-phenylphenyl)ethanesulfonate?
The IUPAC name of sodium 2-(4-phenylphenyl)ethanesulfonate (CID 139888452) is sodium 2-(4-phenylphenyl)ethanesulfonate.
What is the SMILES notation for sodium 2-(4-phenylphenyl)ethanesulfonate?
The canonical SMILES for sodium 2-(4-phenylphenyl)ethanesulfonate is O=S(=O)([O-])CCc1ccc(-c2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 2-(4-phenylphenyl)ethanesulfonate?
The InChIKey is RRFKOVZRGJOZDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14O3S.Na/c15-18(16,17)11-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13;/h1-9H,10-11H2,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 2-(4-phenylphenyl)ethanesulfonate?
sodium 2-(4-phenylphenyl)ethanesulfonate has a molecular weight of 284.31 g/mol, XLogP of -0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-phenylphenyl)ethanesulfonate is sourced from PubChem (CID 139888452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).