3-phenylmethoxybenzenesulfonic acid

C13H12O4S — CID 18754998

IUPAC3-phenylmethoxybenzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C13H12O4S/c14-18(15,16)13-8-4-7-12(9-13)17-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,14,15,16)
InChIKeyZRUAZAANXRDVCV-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.51
Rot. Bonds4

About 3-phenylmethoxybenzenesulfonic acid

3-phenylmethoxybenzenesulfonic acid (PubChem CID 18754998) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-phenylmethoxybenzenesulfonic acid.

Molecular Properties

Compound Name3-phenylmethoxybenzenesulfonic acid
PubChem CID18754998
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name3-phenylmethoxybenzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C13H12O4S/c14-18(15,16)13-8-4-7-12(9-13)17-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,14,15,16)
InChIKeyZRUAZAANXRDVCV-UHFFFAOYSA-N
XLogP2.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
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 3-phenylmethoxybenzenesulfonic acid?
The IUPAC name of 3-phenylmethoxybenzenesulfonic acid (CID 18754998) is 3-phenylmethoxybenzenesulfonic acid.
What is the SMILES notation for 3-phenylmethoxybenzenesulfonic acid?
The canonical SMILES for 3-phenylmethoxybenzenesulfonic acid is O=S(=O)(O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 3-phenylmethoxybenzenesulfonic acid?
The InChIKey is ZRUAZAANXRDVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c14-18(15,16)13-8-4-7-12(9-13)17-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,14,15,16).
What are the key properties of 3-phenylmethoxybenzenesulfonic acid?
3-phenylmethoxybenzenesulfonic acid has a molecular weight of 264.30 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxybenzenesulfonic acid is sourced from PubChem (CID 18754998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).