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

C34H50O7S — CID 122610950

IUPAC1,4-bis(2-nonylphenoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCCCc1ccccc1OC(=O)CC(C(=O)Oc1ccccc1CCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C34H50O7S/c1-3-5-7-9-11-13-15-21-28-23-17-19-25-30(28)40-33(35)27-32(42(37,38)39)34(36)41-31-26-20-18-24-29(31)22-16-14-12-10-8-6-4-2/h17-20,23-26,32H,3-16,21-22,27H2,1-2H3,(H,37,38,39)
InChIKeySHKAGVZUERPMKF-UHFFFAOYSA-N
MW602.83 g/mol
LogP8.43
Rot. Bonds22

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

1,4-bis(2-nonylphenoxy)-1,4-dioxobutane-2-sulfonic acid (PubChem CID 122610950) has the molecular formula C34H50O7S and a molecular weight of 602.83 g/mol. Its IUPAC name is 1,4-bis(2-nonylphenoxy)-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-bis(2-nonylphenoxy)-1,4-dioxobutane-2-sulfonic acid
PubChem CID122610950
Molecular FormulaC34H50O7S
Molecular Weight602.83 g/mol
Exact Mass602.33
IUPAC Name1,4-bis(2-nonylphenoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCCCc1ccccc1OC(=O)CC(C(=O)Oc1ccccc1CCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C34H50O7S/c1-3-5-7-9-11-13-15-21-28-23-17-19-25-30(28)40-33(35)27-32(42(37,38)39)34(36)41-31-26-20-18-24-29(31)22-16-14-12-10-8-6-4-2/h17-20,23-26,32H,3-16,21-22,27H2,1-2H3,(H,37,38,39)
InChIKeySHKAGVZUERPMKF-UHFFFAOYSA-N
XLogP8.43
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.83
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid
CID 122611603
sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174919472
(2-hexylphenyl) propanoate
CID 173224312
(2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate
CID 67997489
(2-butylphenyl) heptanoate
CID 174752074
(2-dodecylphenyl) 2-phosphanyloxyacetate
CID 19783925
ethyl (2-heptylphenyl) carbonate
CID 67181360
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
sodium;1-hexadecyl-2-propoxybenzene;2-sulfobutanedioic acid
CID 122610768
sodium;1-nonyl-2-propoxybenzene;2-sulfobutanedioic acid
CID 122613173
(2-pentylphenyl) hydrogen carbonate
CID 66866102

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-nonylphenoxy)-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1,4-bis(2-nonylphenoxy)-1,4-dioxobutane-2-sulfonic acid (CID 122610950) is 1,4-bis(2-nonylphenoxy)-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1,4-bis(2-nonylphenoxy)-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1,4-bis(2-nonylphenoxy)-1,4-dioxobutane-2-sulfonic acid is CCCCCCCCCc1ccccc1OC(=O)CC(C(=O)Oc1ccccc1CCCCCCCCC)S(=O)(=O)O.
What is the InChIKey of 1,4-bis(2-nonylphenoxy)-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is SHKAGVZUERPMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O7S/c1-3-5-7-9-11-13-15-21-28-23-17-19-25-30(28)40-33(35)27-32(42(37,38)39)34(36)41-31-26-20-18-24-29(31)22-16-14-12-10-8-6-4-2/h17-20,23-26,32H,3-16,21-22,27H2,1-2H3,(H,37,38,39).
What are the key properties of 1,4-bis(2-nonylphenoxy)-1,4-dioxobutane-2-sulfonic acid?
1,4-bis(2-nonylphenoxy)-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 602.83 g/mol, XLogP of 8.43, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-nonylphenoxy)-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 122610950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).