4-methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid

C18H22O7S2 — CID 87271451

IUPAC4-methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCOCCc2cc(C)ccc2S(=O)(=O)O)c1
InChIInChI=1S/C18H22O7S2/c1-13-3-5-17(26(19,20)21)15(11-13)7-9-25-10-8-16-12-14(2)4-6-18(16)27(22,23)24/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21)(H,22,23,24)
InChIKeyBMUYMMOZAXWAJZ-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.60
Rot. Bonds8

About 4-methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid

4-methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid (PubChem CID 87271451) has the molecular formula C18H22O7S2 and a molecular weight of 414.50 g/mol. Its IUPAC name is 4-methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid
PubChem CID87271451
Molecular FormulaC18H22O7S2
Molecular Weight414.50 g/mol
Exact Mass414.08
IUPAC Name4-methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCOCCc2cc(C)ccc2S(=O)(=O)O)c1
InChIInChI=1S/C18H22O7S2/c1-13-3-5-17(26(19,20)21)15(11-13)7-9-25-10-8-16-12-14(2)4-6-18(16)27(22,23)24/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21)(H,22,23,24)
InChIKeyBMUYMMOZAXWAJZ-UHFFFAOYSA-N
XLogP2.60
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Phenethyl tosylate
CID 20522
Hexane-1,6-diyl bis(4-methylbenzenesulfonate)
CID 224704
Benzenesulfonic acid, 4,4'-oxybis[dodecyl-
CID 112346
p-Toluenesulfonic Acid 3-(3-Trifluoromethylphenyl)propyl Ester
CID 46833651
2-(4-Methylphenyl)ethyl 4-methylbenzenesulfonate
CID 285386
Octane-1,8-diol ditosylate
CID 11775401
1-Phenylpropan-2-yl 4-methylbenzene-1-sulfonate
CID 12568542
3-Phenylpropyl 4-methylbenzenesulfonate
CID 10989921
2-Phenylethyl 4-methylbenzenesulfinate
CID 11184540
2-Phenylprop-2-enyl 4-methylbenzenesulfonate
CID 12183926
Neophyl tosylate
CID 12759821
2-Phenylpropyl 4-methylbenzene-1-sulfonate
CID 13791930

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid (CID 87271451) is 4-methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCOCCc2cc(C)ccc2S(=O)(=O)O)c1.
What is the InChIKey of 4-methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid?
The InChIKey is BMUYMMOZAXWAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7S2/c1-13-3-5-17(26(19,20)21)15(11-13)7-9-25-10-8-16-12-14(2)4-6-18(16)27(22,23)24/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21)(H,22,23,24).
What are the key properties of 4-methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid?
4-methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid has a molecular weight of 414.50 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid is sourced from PubChem (CID 87271451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).