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

C18H26O7S — CID 87698623

IUPAC2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid
SMILESCCC(C)COC(=O)c1ccc(C(=O)OCC(C)CC)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H26O7S/c1-5-12(3)10-24-17(19)14-7-8-15(16(9-14)26(21,22)23)18(20)25-11-13(4)6-2/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,21,22,23)
InChIKeyVJXRKIKDJQDBKD-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.34
Rot. Bonds9

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

2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid (PubChem CID 87698623) has the molecular formula C18H26O7S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid
PubChem CID87698623
Molecular FormulaC18H26O7S
Molecular Weight386.47 g/mol
Exact Mass386.14
IUPAC Name2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid
SMILESCCC(C)COC(=O)c1ccc(C(=O)OCC(C)CC)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H26O7S/c1-5-12(3)10-24-17(19)14-7-8-15(16(9-14)26(21,22)23)18(20)25-11-13(4)6-2/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,21,22,23)
InChIKeyVJXRKIKDJQDBKD-UHFFFAOYSA-N
XLogP3.34
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
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

lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139451
sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 173139332
2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 87698380
CID 87698149
CID 87698149
potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139336
sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
CID 174753124
2-methylbutyl naphthalene-2-carboxylate
CID 21339899
[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate
CID 54464410
[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate
CID 54031748
2-methylbutyl 4-iodobenzoate
CID 71343005
tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate
CID 22833452
2-methylbutyl 4-dimethylsilylbenzoate
CID 123524005

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid?
The IUPAC name of 2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid (CID 87698623) is 2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for 2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid?
The canonical SMILES for 2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid is CCC(C)COC(=O)c1ccc(C(=O)OCC(C)CC)c(S(=O)(=O)O)c1.
What is the InChIKey of 2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid?
The InChIKey is VJXRKIKDJQDBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7S/c1-5-12(3)10-24-17(19)14-7-8-15(16(9-14)26(21,22)23)18(20)25-11-13(4)6-2/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,21,22,23).
What are the key properties of 2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid?
2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid has a molecular weight of 386.47 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 87698623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).