2-(benzenesulfonyloxy)-3,3-dimethyl-2-tridecoxybutanoic acid

C25H42O6S — CID 141391689

IUPAC2-(benzenesulfonyloxy)-3,3-dimethyl-2-tridecoxybutanoic acid
SMILESCCCCCCCCCCCCCOC(OS(=O)(=O)c1ccccc1)(C(=O)O)C(C)(C)C
InChIInChI=1S/C25H42O6S/c1-5-6-7-8-9-10-11-12-13-14-18-21-30-25(23(26)27,24(2,3)4)31-32(28,29)22-19-16-15-17-20-22/h15-17,19-20H,5-14,18,21H2,1-4H3,(H,26,27)
InChIKeySIFNLQQWKCDZKE-UHFFFAOYSA-N
MW470.67 g/mol
LogP6.55
Rot. Bonds17

About 2-(benzenesulfonyloxy)-3,3-dimethyl-2-tridecoxybutanoic acid

2-(benzenesulfonyloxy)-3,3-dimethyl-2-tridecoxybutanoic acid (PubChem CID 141391689) has the molecular formula C25H42O6S and a molecular weight of 470.67 g/mol. Its IUPAC name is 2-(benzenesulfonyloxy)-3,3-dimethyl-2-tridecoxybutanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonyloxy)-3,3-dimethyl-2-tridecoxybutanoic acid
PubChem CID141391689
Molecular FormulaC25H42O6S
Molecular Weight470.67 g/mol
Exact Mass470.27
IUPAC Name2-(benzenesulfonyloxy)-3,3-dimethyl-2-tridecoxybutanoic acid
SMILESCCCCCCCCCCCCCOC(OS(=O)(=O)c1ccccc1)(C(=O)O)C(C)(C)C
InChIInChI=1S/C25H42O6S/c1-5-6-7-8-9-10-11-12-13-14-18-21-30-25(23(26)27,24(2,3)4)31-32(28,29)22-19-16-15-17-20-22/h15-17,19-20H,5-14,18,21H2,1-4H3,(H,26,27)
InChIKeySIFNLQQWKCDZKE-UHFFFAOYSA-N
XLogP6.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.67
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737
azane;dodecyl benzenesulfonate
CID 172704339
azane;octyl benzenesulfonate
CID 166707039
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyloxy)-3,3-dimethyl-2-tridecoxybutanoic acid?
The IUPAC name of 2-(benzenesulfonyloxy)-3,3-dimethyl-2-tridecoxybutanoic acid (CID 141391689) is 2-(benzenesulfonyloxy)-3,3-dimethyl-2-tridecoxybutanoic acid.
What is the SMILES notation for 2-(benzenesulfonyloxy)-3,3-dimethyl-2-tridecoxybutanoic acid?
The canonical SMILES for 2-(benzenesulfonyloxy)-3,3-dimethyl-2-tridecoxybutanoic acid is CCCCCCCCCCCCCOC(OS(=O)(=O)c1ccccc1)(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(benzenesulfonyloxy)-3,3-dimethyl-2-tridecoxybutanoic acid?
The InChIKey is SIFNLQQWKCDZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O6S/c1-5-6-7-8-9-10-11-12-13-14-18-21-30-25(23(26)27,24(2,3)4)31-32(28,29)22-19-16-15-17-20-22/h15-17,19-20H,5-14,18,21H2,1-4H3,(H,26,27).
What are the key properties of 2-(benzenesulfonyloxy)-3,3-dimethyl-2-tridecoxybutanoic acid?
2-(benzenesulfonyloxy)-3,3-dimethyl-2-tridecoxybutanoic acid has a molecular weight of 470.67 g/mol, XLogP of 6.55, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyloxy)-3,3-dimethyl-2-tridecoxybutanoic acid is sourced from PubChem (CID 141391689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).