4-(7-methyloctanoyloxy)benzenesulfonic acid

C15H22O5S — CID 11012475

IUPAC4-(7-methyloctanoyloxy)benzenesulfonic acid
SMILESCC(C)CCCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H22O5S/c1-12(2)6-4-3-5-7-15(16)20-13-8-10-14(11-9-13)21(17,18)19/h8-12H,3-7H2,1-2H3,(H,17,18,19)
InChIKeyZMZYVEDUZCWNHC-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.45
Rot. Bonds8

About 4-(7-methyloctanoyloxy)benzenesulfonic acid

4-(7-methyloctanoyloxy)benzenesulfonic acid (PubChem CID 11012475) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 4-(7-methyloctanoyloxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(7-methyloctanoyloxy)benzenesulfonic acid
PubChem CID11012475
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name4-(7-methyloctanoyloxy)benzenesulfonic acid
SMILESCC(C)CCCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H22O5S/c1-12(2)6-4-3-5-7-15(16)20-13-8-10-14(11-9-13)21(17,18)19/h8-12H,3-7H2,1-2H3,(H,17,18,19)
InChIKeyZMZYVEDUZCWNHC-UHFFFAOYSA-N
XLogP3.45
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid
CID 173245085
4-hexanoyloxybenzenesulfonic acid
CID 12010409
(4-hexanoyloxyphenyl) 6-methylheptanoate
CID 90025283
sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate
CID 110193239
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid
CID 21129187
4-hex-4-enoyloxybenzenesulfonic acid
CID 56625825
4-triacont-4-enoyloxybenzenesulfonic acid
CID 56612759
4-tridec-4-enoyloxybenzenesulfonic acid
CID 56624036
4-pentacos-4-enoyloxybenzenesulfonic acid
CID 56613888

Frequently Asked Questions

What is the IUPAC name of 4-(7-methyloctanoyloxy)benzenesulfonic acid?
The IUPAC name of 4-(7-methyloctanoyloxy)benzenesulfonic acid (CID 11012475) is 4-(7-methyloctanoyloxy)benzenesulfonic acid.
What is the SMILES notation for 4-(7-methyloctanoyloxy)benzenesulfonic acid?
The canonical SMILES for 4-(7-methyloctanoyloxy)benzenesulfonic acid is CC(C)CCCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(7-methyloctanoyloxy)benzenesulfonic acid?
The InChIKey is ZMZYVEDUZCWNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-12(2)6-4-3-5-7-15(16)20-13-8-10-14(11-9-13)21(17,18)19/h8-12H,3-7H2,1-2H3,(H,17,18,19).
What are the key properties of 4-(7-methyloctanoyloxy)benzenesulfonic acid?
4-(7-methyloctanoyloxy)benzenesulfonic acid has a molecular weight of 314.40 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyloctanoyloxy)benzenesulfonic acid is sourced from PubChem (CID 11012475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).