2-(benzenesulfonyl)hexadeca-14,15-dienoic acid

C22H32O4S — CID 57372738

IUPAC2-(benzenesulfonyl)hexadeca-14,15-dienoic acid
SMILESC=C=CCCCCCCCCCCCC(C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H32O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(22(23)24)27(25,26)20-17-14-13-15-18-20/h3,13-15,17-18,21H,1,4-12,16,19H2,(H,23,24)
InChIKeyBYEQFUBKACTLGJ-UHFFFAOYSA-N
MW392.56 g/mol
LogP5.55
Rot. Bonds15

About 2-(benzenesulfonyl)hexadeca-14,15-dienoic acid

2-(benzenesulfonyl)hexadeca-14,15-dienoic acid (PubChem CID 57372738) has the molecular formula C22H32O4S and a molecular weight of 392.56 g/mol. Its IUPAC name is 2-(benzenesulfonyl)hexadeca-14,15-dienoic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)hexadeca-14,15-dienoic acid
PubChem CID57372738
Molecular FormulaC22H32O4S
Molecular Weight392.56 g/mol
Exact Mass392.20
IUPAC Name2-(benzenesulfonyl)hexadeca-14,15-dienoic acid
SMILESC=C=CCCCCCCCCCCCC(C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H32O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(22(23)24)27(25,26)20-17-14-13-15-18-20/h3,13-15,17-18,21H,1,4-12,16,19H2,(H,23,24)
InChIKeyBYEQFUBKACTLGJ-UHFFFAOYSA-N
XLogP5.55
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonyl)-10-phenyldecanoic acid
CID 23047834
2-(benzenesulfonyl)-4-hydroxybutanoic acid
CID 135331065
2-(benzenesulfonyl)-4-ethenoxybutanoic acid
CID 59550034
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid
CID 23181813
2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
CID 18416928
6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid
CID 23181830
1-(benzenesulfonyl)hept-6-enylgermane
CID 175532573
(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055
1-chlorohex-5-enylsulfonylbenzene
CID 14785129
2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid
CID 23047891
2-(benzenesulfonyl)hept-6-enenitrile
CID 10243798

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)hexadeca-14,15-dienoic acid?
The IUPAC name of 2-(benzenesulfonyl)hexadeca-14,15-dienoic acid (CID 57372738) is 2-(benzenesulfonyl)hexadeca-14,15-dienoic acid.
What is the SMILES notation for 2-(benzenesulfonyl)hexadeca-14,15-dienoic acid?
The canonical SMILES for 2-(benzenesulfonyl)hexadeca-14,15-dienoic acid is C=C=CCCCCCCCCCCCC(C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)hexadeca-14,15-dienoic acid?
The InChIKey is BYEQFUBKACTLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(22(23)24)27(25,26)20-17-14-13-15-18-20/h3,13-15,17-18,21H,1,4-12,16,19H2,(H,23,24).
What are the key properties of 2-(benzenesulfonyl)hexadeca-14,15-dienoic acid?
2-(benzenesulfonyl)hexadeca-14,15-dienoic acid has a molecular weight of 392.56 g/mol, XLogP of 5.55, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)hexadeca-14,15-dienoic acid is sourced from PubChem (CID 57372738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).