4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid

C19H22O5S — CID 146627340

IUPAC4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)OCCCCCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H22O5S/c1-15-6-12-18(13-7-15)25(22,23)24-14-4-2-3-5-16-8-10-17(11-9-16)19(20)21/h6-13H,2-5,14H2,1H3,(H,20,21)
InChIKeyWRVNDNATDPUJIO-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.81
Rot. Bonds9

About 4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid

4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid (PubChem CID 146627340) has the molecular formula C19H22O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
PubChem CID146627340
Molecular FormulaC19H22O5S
Molecular Weight362.45 g/mol
Exact Mass362.12
IUPAC Name4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)OCCCCCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H22O5S/c1-15-6-12-18(13-7-15)25(22,23)24-14-4-2-3-5-16-8-10-17(11-9-16)19(20)21/h6-13H,2-5,14H2,1H3,(H,20,21)
InChIKeyWRVNDNATDPUJIO-UHFFFAOYSA-N
XLogP3.81
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.81
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

5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate
CID 15328769
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
butyl 4-hexadecylbenzenesulfonate
CID 57158675
CID 59014857
CID 59014857
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate
CID 159535184
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate
CID 22913683

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid?
The IUPAC name of 4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid (CID 146627340) is 4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid.
What is the SMILES notation for 4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid?
The canonical SMILES for 4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid is Cc1ccc(S(=O)(=O)OCCCCCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid?
The InChIKey is WRVNDNATDPUJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5S/c1-15-6-12-18(13-7-15)25(22,23)24-14-4-2-3-5-16-8-10-17(11-9-16)19(20)21/h6-13H,2-5,14H2,1H3,(H,20,21).
What are the key properties of 4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid?
4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid has a molecular weight of 362.45 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid is sourced from PubChem (CID 146627340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).