3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid

C18H26O7S — CID 22263417

IUPAC3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
SMILESCC(C)(C)COC(=O)c1cc(C(=O)OCC(C)(C)C)cc(S(=O)(=O)O)c1
InChIInChI=1S/C18H26O7S/c1-17(2,3)10-24-15(19)12-7-13(9-14(8-12)26(21,22)23)16(20)25-11-18(4,5)6/h7-9H,10-11H2,1-6H3,(H,21,22,23)
InChIKeyRKIRYECMLHNTID-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.34
Rot. Bonds5

About 3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid

3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid (PubChem CID 22263417) has the molecular formula C18H26O7S and a molecular weight of 386.47 g/mol. Its IUPAC name is 3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Name3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
PubChem CID22263417
Molecular FormulaC18H26O7S
Molecular Weight386.47 g/mol
Exact Mass386.14
IUPAC Name3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
SMILESCC(C)(C)COC(=O)c1cc(C(=O)OCC(C)(C)C)cc(S(=O)(=O)O)c1
InChIInChI=1S/C18H26O7S/c1-17(2,3)10-24-15(19)12-7-13(9-14(8-12)26(21,22)23)16(20)25-11-18(4,5)6/h7-9H,10-11H2,1-6H3,(H,21,22,23)
InChIKeyRKIRYECMLHNTID-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 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid
CID 54530923
2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 87698380
CID 57489105
CID 57489105
4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
CID 67409597
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid
CID 141238931
3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid
CID 175022362
2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate
CID 14692895
3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid
CID 121444704
3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid
CID 22263444

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid?
The IUPAC name of 3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid (CID 22263417) is 3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for 3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid?
The canonical SMILES for 3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid is CC(C)(C)COC(=O)c1cc(C(=O)OCC(C)(C)C)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid?
The InChIKey is RKIRYECMLHNTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7S/c1-17(2,3)10-24-15(19)12-7-13(9-14(8-12)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 3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid?
3,5-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 3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 22263417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).