potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride

C20H31KO7S — CID 173139336

IUPACpotassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride
SMILESCC(C)(C)CCOC(=O)c1ccc(C(=O)OCCC(C)(C)C)c(S(=O)(=O)O)c1.[H-].[K+]
InChIInChI=1S/C20H30O7S.K.H/c1-19(2,3)9-11-26-17(21)14-7-8-15(16(13-14)28(23,24)25)18(22)27-12-10-20(4,5)6;;/h7-8,13H,9-12H2,1-6H3,(H,23,24,25);;/q;+1;-1
InChIKeyQOFLSXZTXJKKFN-UHFFFAOYSA-N
MW454.63 g/mol
LogP1.24
Rot. Bonds7

About potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride

potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride (PubChem CID 173139336) has the molecular formula C20H31KO7S and a molecular weight of 454.63 g/mol. Its IUPAC name is potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride.

Molecular Properties

Compound Namepotassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride
PubChem CID173139336
Molecular FormulaC20H31KO7S
Molecular Weight454.63 g/mol
Exact Mass454.14
IUPAC Namepotassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride
SMILESCC(C)(C)CCOC(=O)c1ccc(C(=O)OCCC(C)(C)C)c(S(=O)(=O)O)c1.[H-].[K+]
InChIInChI=1S/C20H30O7S.K.H/c1-19(2,3)9-11-26-17(21)14-7-8-15(16(13-14)28(23,24)25)18(22)27-12-10-20(4,5)6;;/h7-8,13H,9-12H2,1-6H3,(H,23,24,25);;/q;+1;-1
InChIKeyQOFLSXZTXJKKFN-UHFFFAOYSA-N
XLogP1.24
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.63
LogP ≤ 51.24
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

sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 173139332
2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 87698380
CID 87698149
CID 87698149
lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139451
3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate
CID 66226010
2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid
CID 87698623
3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate
CID 66225554
4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid
CID 158719452
sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
CID 174753124
3,3-dimethylbutyl 4-amino-3-hydroxybenzoate
CID 66226889
3,3-dimethylbutyl 4-amino-3-methylbenzoate
CID 54957735
3,3-dimethylbutyl 3-amino-4-bromobenzoate
CID 54957630

Frequently Asked Questions

What is the IUPAC name of potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride?
The IUPAC name of potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride (CID 173139336) is potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride.
What is the SMILES notation for potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride?
The canonical SMILES for potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride is CC(C)(C)CCOC(=O)c1ccc(C(=O)OCCC(C)(C)C)c(S(=O)(=O)O)c1.[H-].[K+].
What is the InChIKey of potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride?
The InChIKey is QOFLSXZTXJKKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O7S.K.H/c1-19(2,3)9-11-26-17(21)14-7-8-15(16(13-14)28(23,24)25)18(22)27-12-10-20(4,5)6;;/h7-8,13H,9-12H2,1-6H3,(H,23,24,25);;/q;+1;-1.
What are the key properties of potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride?
potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride has a molecular weight of 454.63 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride is sourced from PubChem (CID 173139336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).