1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid

C25H40O8S — CID 150870435

IUPAC1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)OCCCOc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C25H40O8S/c1-2-3-4-5-6-7-8-9-10-14-18-33-25(27)23(34(28,29)30)21-24(26)32-20-15-19-31-22-16-12-11-13-17-22/h11-13,16-17,23H,2-10,14-15,18-21H2,1H3,(H,28,29,30)
InChIKeyKTXUKHFWMQRNAD-UHFFFAOYSA-N
MW500.65 g/mol
LogP5.11
Rot. Bonds20

About 1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid

1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid (PubChem CID 150870435) has the molecular formula C25H40O8S and a molecular weight of 500.65 g/mol. Its IUPAC name is 1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid.

Molecular Properties

Compound Name1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid
PubChem CID150870435
Molecular FormulaC25H40O8S
Molecular Weight500.65 g/mol
Exact Mass500.24
IUPAC Name1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)OCCCOc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C25H40O8S/c1-2-3-4-5-6-7-8-9-10-14-18-33-25(27)23(34(28,29)30)21-24(26)32-20-15-19-31-22-16-12-11-13-17-22/h11-13,16-17,23H,2-10,14-15,18-21H2,1H3,(H,28,29,30)
InChIKeyKTXUKHFWMQRNAD-UHFFFAOYSA-N
XLogP5.11
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid?
The IUPAC name of 1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid (CID 150870435) is 1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid.
What is the SMILES notation for 1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid?
The canonical SMILES for 1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid is CCCCCCCCCCCCOC(=O)C(CC(=O)OCCCOc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid?
The InChIKey is KTXUKHFWMQRNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O8S/c1-2-3-4-5-6-7-8-9-10-14-18-33-25(27)23(34(28,29)30)21-24(26)32-20-15-19-31-22-16-12-11-13-17-22/h11-13,16-17,23H,2-10,14-15,18-21H2,1H3,(H,28,29,30).
What are the key properties of 1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid?
1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid has a molecular weight of 500.65 g/mol, XLogP of 5.11, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid is sourced from PubChem (CID 150870435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).