1-methoxy-4-[phenyl(sulfonyl)methyl]benzene

C14H12O3S — CID 134894682

IUPAC1-methoxy-4-[phenyl(sulfonyl)methyl]benzene
SMILESCOc1ccc(C(c2ccccc2)=S(=O)=O)cc1
InChIInChI=1S/C14H12O3S/c1-17-13-9-7-12(8-10-13)14(18(15)16)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyNBBLTJNYZKRCFU-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.14
Rot. Bonds3

About 1-methoxy-4-[phenyl(sulfonyl)methyl]benzene

1-methoxy-4-[phenyl(sulfonyl)methyl]benzene (PubChem CID 134894682) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-methoxy-4-[phenyl(sulfonyl)methyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[phenyl(sulfonyl)methyl]benzene
PubChem CID134894682
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name1-methoxy-4-[phenyl(sulfonyl)methyl]benzene
SMILESCOc1ccc(C(c2ccccc2)=S(=O)=O)cc1
InChIInChI=1S/C14H12O3S/c1-17-13-9-7-12(8-10-13)14(18(15)16)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyNBBLTJNYZKRCFU-UHFFFAOYSA-N
XLogP2.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-methoxy-4-[phenyl(sulfonyl)methyl]benzene 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-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
1-bromo-4-[(E)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]benzene
CID 132514241
4-[(E)-2-(4-formylphenyl)-2-(4-methoxyphenyl)-1-phenylethenyl]benzaldehyde
CID 102406735
acetic acid;4-[1-(4-methoxyphenyl)-2,2-diphenylethenyl]phenol
CID 71403634
4-methoxybenzoic acid;silver
CID 140722019
1-(4-methoxyphenyl)-2-methylidene-3-phenylpropane-1,3-dione
CID 15785953
anisole;methyl 4-methoxybenzoate
CID 158093995
1-methoxy-4-[(E)-2-nitro-1-phenylethenyl]benzene
CID 12634354
(Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enal
CID 14547230
1-[(4-methoxyphenyl)-phenylmethylidene]cyclopropa[b]naphthalene
CID 11461778
(E)-3-(4-methoxyphenyl)-1-phenylpent-2-en-1-one
CID 135075979
CID 12714057
CID 12714057

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[phenyl(sulfonyl)methyl]benzene?
The IUPAC name of 1-methoxy-4-[phenyl(sulfonyl)methyl]benzene (CID 134894682) is 1-methoxy-4-[phenyl(sulfonyl)methyl]benzene.
What is the SMILES notation for 1-methoxy-4-[phenyl(sulfonyl)methyl]benzene?
The canonical SMILES for 1-methoxy-4-[phenyl(sulfonyl)methyl]benzene is COc1ccc(C(c2ccccc2)=S(=O)=O)cc1.
What is the InChIKey of 1-methoxy-4-[phenyl(sulfonyl)methyl]benzene?
The InChIKey is NBBLTJNYZKRCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c1-17-13-9-7-12(8-10-13)14(18(15)16)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of 1-methoxy-4-[phenyl(sulfonyl)methyl]benzene?
1-methoxy-4-[phenyl(sulfonyl)methyl]benzene has a molecular weight of 260.31 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[phenyl(sulfonyl)methyl]benzene is sourced from PubChem (CID 134894682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).