1,2-dimethyl-4-(4-phenylmethoxyphenyl)sulfanylsulfonylbenzene

C21H20O3S2 — CID 67617978

IUPAC1,2-dimethyl-4-(4-phenylmethoxyphenyl)sulfanylsulfonylbenzene
SMILESCc1ccc(S(=O)(=O)Sc2ccc(OCc3ccccc3)cc2)cc1C
InChIInChI=1S/C21H20O3S2/c1-16-8-13-21(14-17(16)2)26(22,23)25-20-11-9-19(10-12-20)24-15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3
InChIKeyLQGZZURAQIYWBL-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.36
Rot. Bonds6

About 1,2-dimethyl-4-(4-phenylmethoxyphenyl)sulfanylsulfonylbenzene

1,2-dimethyl-4-(4-phenylmethoxyphenyl)sulfanylsulfonylbenzene (PubChem CID 67617978) has the molecular formula C21H20O3S2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1,2-dimethyl-4-(4-phenylmethoxyphenyl)sulfanylsulfonylbenzene.

Molecular Properties

Compound Name1,2-dimethyl-4-(4-phenylmethoxyphenyl)sulfanylsulfonylbenzene
PubChem CID67617978
Molecular FormulaC21H20O3S2
Molecular Weight384.52 g/mol
Exact Mass384.09
IUPAC Name1,2-dimethyl-4-(4-phenylmethoxyphenyl)sulfanylsulfonylbenzene
SMILESCc1ccc(S(=O)(=O)Sc2ccc(OCc3ccccc3)cc2)cc1C
InChIInChI=1S/C21H20O3S2/c1-16-8-13-21(14-17(16)2)26(22,23)25-20-11-9-19(10-12-20)24-15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3
InChIKeyLQGZZURAQIYWBL-UHFFFAOYSA-N
XLogP5.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
CID 139826967
N-(3,4-dimethylphenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 1132550
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
phenoxymethylbenzene;sulfuric acid
CID 68982967
2-(4-phenylmethoxyphenyl)sulfonylphenol
CID 14178379
1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene
CID 139826974
2-(3,4-dimethylphenoxy)-N-(4-phenylmethoxyphenyl)acetamide
CID 4947508
5,6-dimethyl-2-phenylmethoxyfluoren-9-one
CID 82579583
1-(benzenesulfonyl)-4-(phenoxymethyl)benzene
CID 925876
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 70906019

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-(4-phenylmethoxyphenyl)sulfanylsulfonylbenzene?
The IUPAC name of 1,2-dimethyl-4-(4-phenylmethoxyphenyl)sulfanylsulfonylbenzene (CID 67617978) is 1,2-dimethyl-4-(4-phenylmethoxyphenyl)sulfanylsulfonylbenzene.
What is the SMILES notation for 1,2-dimethyl-4-(4-phenylmethoxyphenyl)sulfanylsulfonylbenzene?
The canonical SMILES for 1,2-dimethyl-4-(4-phenylmethoxyphenyl)sulfanylsulfonylbenzene is Cc1ccc(S(=O)(=O)Sc2ccc(OCc3ccccc3)cc2)cc1C.
What is the InChIKey of 1,2-dimethyl-4-(4-phenylmethoxyphenyl)sulfanylsulfonylbenzene?
The InChIKey is LQGZZURAQIYWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S2/c1-16-8-13-21(14-17(16)2)26(22,23)25-20-11-9-19(10-12-20)24-15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3.
What are the key properties of 1,2-dimethyl-4-(4-phenylmethoxyphenyl)sulfanylsulfonylbenzene?
1,2-dimethyl-4-(4-phenylmethoxyphenyl)sulfanylsulfonylbenzene has a molecular weight of 384.52 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-(4-phenylmethoxyphenyl)sulfanylsulfonylbenzene is sourced from PubChem (CID 67617978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).