2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid

C18H26O7S — CID 87698380

IUPAC2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
SMILESCC(C)(C)COC(=O)c1ccc(C(=O)OCC(C)(C)C)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H26O7S/c1-17(2,3)10-24-15(19)12-7-8-13(14(9-12)26(21,22)23)16(20)25-11-18(4,5)6/h7-9H,10-11H2,1-6H3,(H,21,22,23)
InChIKeyYLUUGAATCDEDPB-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.34
Rot. Bonds5

About 2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid

2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid (PubChem CID 87698380) has the molecular formula C18H26O7S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
PubChem CID87698380
Molecular FormulaC18H26O7S
Molecular Weight386.47 g/mol
Exact Mass386.14
IUPAC Name2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
SMILESCC(C)(C)COC(=O)c1ccc(C(=O)OCC(C)(C)C)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H26O7S/c1-17(2,3)10-24-15(19)12-7-8-13(14(9-12)26(21,22)23)16(20)25-11-18(4,5)6/h7-9H,10-11H2,1-6H3,(H,21,22,23)
InChIKeyYLUUGAATCDEDPB-UHFFFAOYSA-N
XLogP3.34
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139336
sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 173139332
2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid
CID 87698623
CID 87698149
CID 87698149
lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139451
3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 22263417
sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
CID 174753124
4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
CID 67409597
4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid
CID 158719452
2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid
CID 59950481
potassium;4-(2,3-dimethylbutan-2-yloxycarbonyl)-3-sulfobenzoic acid;hydride
CID 173139453

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid?
The IUPAC name of 2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid (CID 87698380) is 2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for 2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid?
The canonical SMILES for 2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid is CC(C)(C)COC(=O)c1ccc(C(=O)OCC(C)(C)C)c(S(=O)(=O)O)c1.
What is the InChIKey of 2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid?
The InChIKey is YLUUGAATCDEDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7S/c1-17(2,3)10-24-15(19)12-7-8-13(14(9-12)26(21,22)23)16(20)25-11-18(4,5)6/h7-9H,10-11H2,1-6H3,(H,21,22,23).
What are the key properties of 2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid?
2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid has a molecular weight of 386.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 87698380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).