4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid

C22H36O7S — CID 174994128

IUPAC4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCCCCOCCOCCCOC2CCCCO2)c1
InChIInChI=1S/C22H36O7S/c1-19-10-11-21(30(23,24)25)20(18-19)8-3-2-5-12-26-16-17-27-13-7-15-29-22-9-4-6-14-28-22/h10-11,18,22H,2-9,12-17H2,1H3,(H,23,24,25)
InChIKeyRUHFHCURENRKOO-UHFFFAOYSA-N
MW444.59 g/mol
LogP3.92
Rot. Bonds15

About 4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid

4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid (PubChem CID 174994128) has the molecular formula C22H36O7S and a molecular weight of 444.59 g/mol. Its IUPAC name is 4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid
PubChem CID174994128
Molecular FormulaC22H36O7S
Molecular Weight444.59 g/mol
Exact Mass444.22
IUPAC Name4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCCCCOCCOCCCOC2CCCCO2)c1
InChIInChI=1S/C22H36O7S/c1-19-10-11-21(30(23,24)25)20(18-19)8-3-2-5-12-26-16-17-27-13-7-15-29-22-9-4-6-14-28-22/h10-11,18,22H,2-9,12-17H2,1H3,(H,23,24,25)
InChIKeyRUHFHCURENRKOO-UHFFFAOYSA-N
XLogP3.92
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 177266304
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 142550860
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid
CID 175345201
4-methyl-2-(oxan-2-yloxymethyl)benzenethiol
CID 19776911
2-[11-(2-bromothiophen-3-yl)undecoxy]oxane
CID 15538798
2-(6-methylheptoxy)oxane
CID 139685112
2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one
CID 57214716
2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 175335450

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid (CID 174994128) is 4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCCCCOCCOCCCOC2CCCCO2)c1.
What is the InChIKey of 4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid?
The InChIKey is RUHFHCURENRKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O7S/c1-19-10-11-21(30(23,24)25)20(18-19)8-3-2-5-12-26-16-17-27-13-7-15-29-22-9-4-6-14-28-22/h10-11,18,22H,2-9,12-17H2,1H3,(H,23,24,25).
What are the key properties of 4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid?
4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid has a molecular weight of 444.59 g/mol, XLogP of 3.92, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid is sourced from PubChem (CID 174994128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).