1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid

C17H28O7S — CID 139504178

IUPAC1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid
SMILESO=C(OCC1CCCCC1)C(C(=O)OCC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C17H28O7S/c18-16(23-11-13-7-3-1-4-8-13)15(25(20,21)22)17(19)24-12-14-9-5-2-6-10-14/h13-15H,1-12H2,(H,20,21,22)
InChIKeyUOCWHNUMXMBRSO-UHFFFAOYSA-N
MW376.47 g/mol
LogP2.49
Rot. Bonds7

About 1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid

1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid (PubChem CID 139504178) has the molecular formula C17H28O7S and a molecular weight of 376.47 g/mol. Its IUPAC name is 1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid.

Molecular Properties

Compound Name1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid
PubChem CID139504178
Molecular FormulaC17H28O7S
Molecular Weight376.47 g/mol
Exact Mass376.16
IUPAC Name1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid
SMILESO=C(OCC1CCCCC1)C(C(=O)OCC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C17H28O7S/c18-16(23-11-13-7-3-1-4-8-13)15(25(20,21)22)17(19)24-12-14-9-5-2-6-10-14/h13-15H,1-12H2,(H,20,21,22)
InChIKeyUOCWHNUMXMBRSO-UHFFFAOYSA-N
XLogP2.49
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(cyclopentylmethyl) 2-methylpropanedioate
CID 174545990
cyclopentylmethyl 2-methylpropanoate
CID 21063892
cyclohexylmethyl 2-amino-2-cyclohexylacetate
CID 62383818
2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid
CID 129061918
cyclohexylmethyl 2-amino-3-methylbutanoate
CID 62383261
cyclohexylmethyl 2-iodobutanoate
CID 137452878
cyclohexylmethyl cyclopropanecarboxylate
CID 534303
cyclopentylmethyl 2-aminobutanoate
CID 66322645
cyclohexylmethyl 2-(aminomethyl)butanoate
CID 65218100
cyclohexylmethyl (2R)-2-aminopentanoate
CID 107565760
cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775759
cyclohexylmethyl 2-oxoacetate
CID 174782114

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid?
The IUPAC name of 1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid (CID 139504178) is 1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid.
What is the SMILES notation for 1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid?
The canonical SMILES for 1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid is O=C(OCC1CCCCC1)C(C(=O)OCC1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid?
The InChIKey is UOCWHNUMXMBRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O7S/c18-16(23-11-13-7-3-1-4-8-13)15(25(20,21)22)17(19)24-12-14-9-5-2-6-10-14/h13-15H,1-12H2,(H,20,21,22).
What are the key properties of 1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid?
1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid has a molecular weight of 376.47 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid is sourced from PubChem (CID 139504178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).