1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid

C24H30O7S — CID 122611603

IUPAC1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCc1ccccc1OC(=O)CC(C(=O)Oc1ccccc1CCCC)S(=O)(=O)O
InChIInChI=1S/C24H30O7S/c1-3-5-11-18-13-7-9-15-20(18)30-23(25)17-22(32(27,28)29)24(26)31-21-16-10-8-14-19(21)12-6-4-2/h7-10,13-16,22H,3-6,11-12,17H2,1-2H3,(H,27,28,29)
InChIKeyJUZUXDUWYAYTQM-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.53
Rot. Bonds12

About 1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid

1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid (PubChem CID 122611603) has the molecular formula C24H30O7S and a molecular weight of 462.56 g/mol. Its IUPAC name is 1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid
PubChem CID122611603
Molecular FormulaC24H30O7S
Molecular Weight462.56 g/mol
Exact Mass462.17
IUPAC Name1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCc1ccccc1OC(=O)CC(C(=O)Oc1ccccc1CCCC)S(=O)(=O)O
InChIInChI=1S/C24H30O7S/c1-3-5-11-18-13-7-9-15-20(18)30-23(25)17-22(32(27,28)29)24(26)31-21-16-10-8-14-19(21)12-6-4-2/h7-10,13-16,22H,3-6,11-12,17H2,1-2H3,(H,27,28,29)
InChIKeyJUZUXDUWYAYTQM-UHFFFAOYSA-N
XLogP4.53
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(2-nonylphenoxy)-1,4-dioxobutane-2-sulfonic acid
CID 122610950
sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174919472
(2-butylphenyl) heptanoate
CID 174752074
(2-butylphenyl) 3-oxobutanoate
CID 118629065
(2-hexylphenyl) propanoate
CID 173224312
(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219
(2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate
CID 67997489
1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid
CID 154000492
(2-butylphenyl) (2-methylphenyl) carbonate
CID 19107215
(2-butylphenyl) hexyl carbonate
CID 67178148
O-(2-butylphenyl) carbamothioate;carbamothioic S-acid
CID 87663702
(2-pentylphenyl) hydrogen carbonate
CID 66866102

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid (CID 122611603) is 1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid is CCCCc1ccccc1OC(=O)CC(C(=O)Oc1ccccc1CCCC)S(=O)(=O)O.
What is the InChIKey of 1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is JUZUXDUWYAYTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O7S/c1-3-5-11-18-13-7-9-15-20(18)30-23(25)17-22(32(27,28)29)24(26)31-21-16-10-8-14-19(21)12-6-4-2/h7-10,13-16,22H,3-6,11-12,17H2,1-2H3,(H,27,28,29).
What are the key properties of 1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid?
1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 462.56 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 122611603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).