9-(4-methylphenyl)sulfonyloxynonanoic acid

C16H24O5S — CID 167464565

IUPAC9-(4-methylphenyl)sulfonyloxynonanoic acid
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCC(=O)O)cc1
InChIInChI=1S/C16H24O5S/c1-14-9-11-15(12-10-14)22(19,20)21-13-7-5-3-2-4-6-8-16(17)18/h9-12H,2-8,13H2,1H3,(H,17,18)
InChIKeyWBTCKWLRFHKYQC-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.52
Rot. Bonds11

About 9-(4-methylphenyl)sulfonyloxynonanoic acid

9-(4-methylphenyl)sulfonyloxynonanoic acid (PubChem CID 167464565) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is 9-(4-methylphenyl)sulfonyloxynonanoic acid.

Molecular Properties

Compound Name9-(4-methylphenyl)sulfonyloxynonanoic acid
PubChem CID167464565
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name9-(4-methylphenyl)sulfonyloxynonanoic acid
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCC(=O)O)cc1
InChIInChI=1S/C16H24O5S/c1-14-9-11-15(12-10-14)22(19,20)21-13-7-5-3-2-4-6-8-16(17)18/h9-12H,2-8,13H2,1H3,(H,17,18)
InChIKeyWBTCKWLRFHKYQC-UHFFFAOYSA-N
XLogP3.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid
CID 168842473
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
(11,11,11-trifluoro-8-oxoundecyl) 4-methylbenzenesulfonate
CID 90276509
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
CID 146627340
dodecanedioic acid;1,4-xylene
CID 66586315
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
CID 59014857
CID 59014857
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)sulfonyloxynonanoic acid?
The IUPAC name of 9-(4-methylphenyl)sulfonyloxynonanoic acid (CID 167464565) is 9-(4-methylphenyl)sulfonyloxynonanoic acid.
What is the SMILES notation for 9-(4-methylphenyl)sulfonyloxynonanoic acid?
The canonical SMILES for 9-(4-methylphenyl)sulfonyloxynonanoic acid is Cc1ccc(S(=O)(=O)OCCCCCCCCC(=O)O)cc1.
What is the InChIKey of 9-(4-methylphenyl)sulfonyloxynonanoic acid?
The InChIKey is WBTCKWLRFHKYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S/c1-14-9-11-15(12-10-14)22(19,20)21-13-7-5-3-2-4-6-8-16(17)18/h9-12H,2-8,13H2,1H3,(H,17,18).
What are the key properties of 9-(4-methylphenyl)sulfonyloxynonanoic acid?
9-(4-methylphenyl)sulfonyloxynonanoic acid has a molecular weight of 328.43 g/mol, XLogP of 3.52, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)sulfonyloxynonanoic acid is sourced from PubChem (CID 167464565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).