2-(2-methyloctanoyloxy)benzenesulfonic acid

C15H22O5S — CID 22639146

IUPAC2-(2-methyloctanoyloxy)benzenesulfonic acid
SMILESCCCCCCC(C)C(=O)Oc1ccccc1S(=O)(=O)O
InChIInChI=1S/C15H22O5S/c1-3-4-5-6-9-12(2)15(16)20-13-10-7-8-11-14(13)21(17,18)19/h7-8,10-12H,3-6,9H2,1-2H3,(H,17,18,19)
InChIKeyKUXPQUUDMKMDCX-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.45
Rot. Bonds8

About 2-(2-methyloctanoyloxy)benzenesulfonic acid

2-(2-methyloctanoyloxy)benzenesulfonic acid (PubChem CID 22639146) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 2-(2-methyloctanoyloxy)benzenesulfonic acid.

Molecular Properties

Compound Name2-(2-methyloctanoyloxy)benzenesulfonic acid
PubChem CID22639146
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name2-(2-methyloctanoyloxy)benzenesulfonic acid
SMILESCCCCCCC(C)C(=O)Oc1ccccc1S(=O)(=O)O
InChIInChI=1S/C15H22O5S/c1-3-4-5-6-9-12(2)15(16)20-13-10-7-8-11-14(13)21(17,18)19/h7-8,10-12H,3-6,9H2,1-2H3,(H,17,18,19)
InChIKeyKUXPQUUDMKMDCX-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'}

Analyze 2-(2-methyloctanoyloxy)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-pentanoyloxyphenyl) 2-methylnonanoate
CID 90024209
(2-propanoyloxyphenyl) 2-methylhexanoate
CID 90025005
2-octadecoxybenzenesulfonic acid
CID 154123523
2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid
CID 21226520
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
2-butoxybenzenesulfonic acid
CID 22564598
(2-aminooxysulfonylphenyl) nonanoate
CID 150424183
2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid
CID 20849309
(2-propanoyloxyphenyl) 2-propyloctanoate
CID 90024709
(2-methylphenyl) 2-methylpentanoate
CID 68905872
1-phenylethyl 2-methyloctanoate
CID 121241177

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloctanoyloxy)benzenesulfonic acid?
The IUPAC name of 2-(2-methyloctanoyloxy)benzenesulfonic acid (CID 22639146) is 2-(2-methyloctanoyloxy)benzenesulfonic acid.
What is the SMILES notation for 2-(2-methyloctanoyloxy)benzenesulfonic acid?
The canonical SMILES for 2-(2-methyloctanoyloxy)benzenesulfonic acid is CCCCCCC(C)C(=O)Oc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(2-methyloctanoyloxy)benzenesulfonic acid?
The InChIKey is KUXPQUUDMKMDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-3-4-5-6-9-12(2)15(16)20-13-10-7-8-11-14(13)21(17,18)19/h7-8,10-12H,3-6,9H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(2-methyloctanoyloxy)benzenesulfonic acid?
2-(2-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 2-(2-methyloctanoyloxy)benzenesulfonic acid is sourced from PubChem (CID 22639146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).