4-methoxy-2,5-bis(2-methylphenyl)benzenesulfonate

C21H19O4S- — CID 22306867

IUPAC4-methoxy-2,5-bis(2-methylphenyl)benzenesulfonate
SMILESCOc1cc(-c2ccccc2C)c(S(=O)(=O)[O-])cc1-c1ccccc1C
InChIInChI=1S/C21H20O4S/c1-14-8-4-6-10-16(14)18-13-21(26(22,23)24)19(12-20(18)25-3)17-11-7-5-9-15(17)2/h4-13H,1-3H3,(H,22,23,24)/p-1
InChIKeyXIWGAWPREDUQLX-UHFFFAOYSA-M
MW367.45 g/mol
LogP4.55
Rot. Bonds4

About 4-methoxy-2,5-bis(2-methylphenyl)benzenesulfonate

4-methoxy-2,5-bis(2-methylphenyl)benzenesulfonate (PubChem CID 22306867) has the molecular formula C21H19O4S- and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-methoxy-2,5-bis(2-methylphenyl)benzenesulfonate.

Molecular Properties

Compound Name4-methoxy-2,5-bis(2-methylphenyl)benzenesulfonate
PubChem CID22306867
Molecular FormulaC21H19O4S-
Molecular Weight367.45 g/mol
Exact Mass367.10
IUPAC Name4-methoxy-2,5-bis(2-methylphenyl)benzenesulfonate
SMILESCOc1cc(-c2ccccc2C)c(S(=O)(=O)[O-])cc1-c1ccccc1C
InChIInChI=1S/C21H20O4S/c1-14-8-4-6-10-16(14)18-13-21(26(22,23)24)19(12-20(18)25-3)17-11-7-5-9-15(17)2/h4-13H,1-3H3,(H,22,23,24)/p-1
InChIKeyXIWGAWPREDUQLX-UHFFFAOYSA-M
XLogP4.55
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-methoxy-3-methylazulene-1-sulfonate
CID 23690666
1-(2-ethoxy-5-methylphenyl)-2-methoxy-5-methyl-4-(2-methylphenyl)benzene
CID 135298981
3-methoxy-N,N-dimethyl-4-(2-methylphenyl)benzamide
CID 144693423
4-methoxy-2-methyl-1-(2-methylphenyl)benzene
CID 12981832
3-(2-methoxyphenyl)-4-methylbenzenesulfonyl chloride
CID 82308085
[3-methoxy-4-(2-methylphenyl)phenyl]methanamine
CID 154814905
7-methoxy-N-(3-methylbutyl)-6-(2-methylphenyl)quinazolin-2-amine
CID 67061469
1,4-bis(2,6-dimethylphenyl)-2,5-dimethoxybenzene
CID 156631925
4,7,11,15,19,23,27,31,35,39,43,45,47,49,51,53,55,57,59,61,63,66-docosamethoxydodecacyclo[40.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37.238,41]hexahexaconta-1(44),2,4,6(64),7,9(63),10(62),11,13(61),14(60),15,17(59),18(58),19,21(57),22(56),23,25(55),26,28,30,32,34,36,38,40,42,45,47,49,51,53,65-tritriacontaene
CID 177477117
(2S)-2-[3-methoxy-4-(2-methylphenyl)phenyl]propanal
CID 129387290
2-methylbenzenesulfonate;tetramethylphosphanium
CID 22725746
1,2-dimethoxy-4-methyl-5-(2-methylphenyl)sulfonylbenzene
CID 23312101

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,5-bis(2-methylphenyl)benzenesulfonate?
The IUPAC name of 4-methoxy-2,5-bis(2-methylphenyl)benzenesulfonate (CID 22306867) is 4-methoxy-2,5-bis(2-methylphenyl)benzenesulfonate.
What is the SMILES notation for 4-methoxy-2,5-bis(2-methylphenyl)benzenesulfonate?
The canonical SMILES for 4-methoxy-2,5-bis(2-methylphenyl)benzenesulfonate is COc1cc(-c2ccccc2C)c(S(=O)(=O)[O-])cc1-c1ccccc1C.
What is the InChIKey of 4-methoxy-2,5-bis(2-methylphenyl)benzenesulfonate?
The InChIKey is XIWGAWPREDUQLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20O4S/c1-14-8-4-6-10-16(14)18-13-21(26(22,23)24)19(12-20(18)25-3)17-11-7-5-9-15(17)2/h4-13H,1-3H3,(H,22,23,24)/p-1.
What are the key properties of 4-methoxy-2,5-bis(2-methylphenyl)benzenesulfonate?
4-methoxy-2,5-bis(2-methylphenyl)benzenesulfonate has a molecular weight of 367.45 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,5-bis(2-methylphenyl)benzenesulfonate is sourced from PubChem (CID 22306867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).