(4-phenylphenyl)methyl sulfite

C13H11O3S- — CID 175522755

IUPAC(4-phenylphenyl)methyl sulfite
SMILESO=S([O-])OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12O3S/c14-17(15)16-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,14,15)/p-1
InChIKeyNOLLPTVJZANMAW-UHFFFAOYSA-M
MW247.30 g/mol
LogP2.66
Rot. Bonds4

About (4-phenylphenyl)methyl sulfite

(4-phenylphenyl)methyl sulfite (PubChem CID 175522755) has the molecular formula C13H11O3S- and a molecular weight of 247.30 g/mol. Its IUPAC name is (4-phenylphenyl)methyl sulfite.

Molecular Properties

Compound Name(4-phenylphenyl)methyl sulfite
PubChem CID175522755
Molecular FormulaC13H11O3S-
Molecular Weight247.30 g/mol
Exact Mass247.04
IUPAC Name(4-phenylphenyl)methyl sulfite
SMILESO=S([O-])OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12O3S/c14-17(15)16-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,14,15)/p-1
InChIKeyNOLLPTVJZANMAW-UHFFFAOYSA-M
XLogP2.66
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-phenylphenyl)methyl sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-iodophenyl)methyl sulfite
CID 174745902
1-(methoxymethyl)-4-phenylbenzene
CID 14906855
formaldehyde;1-(methoxymethyl)-4-phenylbenzene
CID 168878800
benzyl benzenesulfinate
CID 14197759
pyridin-3-ylmethyl sulfite
CID 56985021
ethyl sulfite;toluene
CID 174835757
(4-phenylphenyl)methyl carbamate
CID 123751479
N-[(4-phenylphenyl)methoxy]methanimine;hydrochloride
CID 174429413
(4-phenylphenyl)methyl sulfamate
CID 11196316
[(2S)-2-fluoro-3-phenylmethoxypropyl] sulfite
CID 89164243
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
sodium 2-(4-phenylphenyl)ethanesulfonate
CID 139888452

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)methyl sulfite?
The IUPAC name of (4-phenylphenyl)methyl sulfite (CID 175522755) is (4-phenylphenyl)methyl sulfite.
What is the SMILES notation for (4-phenylphenyl)methyl sulfite?
The canonical SMILES for (4-phenylphenyl)methyl sulfite is O=S([O-])OCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl)methyl sulfite?
The InChIKey is NOLLPTVJZANMAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12O3S/c14-17(15)16-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,14,15)/p-1.
What are the key properties of (4-phenylphenyl)methyl sulfite?
(4-phenylphenyl)methyl sulfite has a molecular weight of 247.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methyl sulfite is sourced from PubChem (CID 175522755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).