1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinic acid

C22H42O6S — CID 59079320

IUPAC1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinic acid
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CCCC)CCCC)S(=O)O
InChIInChI=1S/C22H42O6S/c1-5-9-12-18(8-4)16-27-21(23)15-20(29(25)26)22(24)28-17-19(13-10-6-2)14-11-7-3/h18-20H,5-17H2,1-4H3,(H,25,26)
InChIKeyOZHJJTRJTXNXEQ-UHFFFAOYSA-N
MW434.64 g/mol
LogP5.27
Rot. Bonds18

About 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinic acid

1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinic acid (PubChem CID 59079320) has the molecular formula C22H42O6S and a molecular weight of 434.64 g/mol. Its IUPAC name is 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinic acid.

Molecular Properties

Compound Name1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinic acid
PubChem CID59079320
Molecular FormulaC22H42O6S
Molecular Weight434.64 g/mol
Exact Mass434.27
IUPAC Name1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinic acid
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CCCC)CCCC)S(=O)O
InChIInChI=1S/C22H42O6S/c1-5-9-12-18(8-4)16-27-21(23)15-20(29(25)26)22(24)28-17-19(13-10-6-2)14-11-7-3/h18-20H,5-17H2,1-4H3,(H,25,26)
InChIKeyOZHJJTRJTXNXEQ-UHFFFAOYSA-N
XLogP5.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.64
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate
CID 59079319
2-ethylhexyl 3-hexylundecanoate
CID 23148711
1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid
CID 20625946
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-ethylhexyl 2-aminohexanoate
CID 61303871

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinic acid?
The IUPAC name of 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinic acid (CID 59079320) is 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinic acid.
What is the SMILES notation for 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinic acid?
The canonical SMILES for 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinic acid is CCCCC(CC)COC(=O)CC(C(=O)OCC(CCCC)CCCC)S(=O)O.
What is the InChIKey of 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinic acid?
The InChIKey is OZHJJTRJTXNXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6S/c1-5-9-12-18(8-4)16-27-21(23)15-20(29(25)26)22(24)28-17-19(13-10-6-2)14-11-7-3/h18-20H,5-17H2,1-4H3,(H,25,26).
What are the key properties of 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinic acid?
1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinic acid has a molecular weight of 434.64 g/mol, XLogP of 5.27, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinic acid is sourced from PubChem (CID 59079320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).