2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid

C27H40O3S — CID 87295154

IUPAC2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C27H40O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-24-25(2)22-23-27(26)31(28,29)30/h7-8,10-11,13-14,16-17,22-24H,3-6,9,12,15,18-21H2,1-2H3,(H,28,29,30)/b8-7-,11-10-,14-13-,17-16-
InChIKeyMDRFJVVQFQPXGF-ZKWNWVNESA-N
MW444.68 g/mol
LogP7.93
Rot. Bonds16

About 2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid

2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid (PubChem CID 87295154) has the molecular formula C27H40O3S and a molecular weight of 444.68 g/mol. Its IUPAC name is 2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid
PubChem CID87295154
Molecular FormulaC27H40O3S
Molecular Weight444.68 g/mol
Exact Mass444.27
IUPAC Name2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C27H40O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-24-25(2)22-23-27(26)31(28,29)30/h7-8,10-11,13-14,16-17,22-24H,3-6,9,12,15,18-21H2,1-2H3,(H,28,29,30)/b8-7-,11-10-,14-13-,17-16-
InChIKeyMDRFJVVQFQPXGF-ZKWNWVNESA-N
XLogP7.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
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CID 101301390
4-tert-butyl-2-hexadecylbenzenesulfonic acid
CID 175694533
sodium 4-sulfo-3-tridecylphenolate
CID 101301492
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635
2-(2-hexyldecyl)-4-methylbenzenesulfonic acid
CID 86648274
4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate
CID 20839745
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
2-(2-fluorodecyl)-4-methylbenzenesulfonic acid
CID 88618423
2-ethyl-1-hexyl-4-methylbenzene
CID 155704456
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid (CID 87295154) is 2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid?
The InChIKey is MDRFJVVQFQPXGF-ZKWNWVNESA-N. The full InChI is InChI=1S/C27H40O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-24-25(2)22-23-27(26)31(28,29)30/h7-8,10-11,13-14,16-17,22-24H,3-6,9,12,15,18-21H2,1-2H3,(H,28,29,30)/b8-7-,11-10-,14-13-,17-16-.
What are the key properties of 2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid?
2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid has a molecular weight of 444.68 g/mol, XLogP of 7.93, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87295154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).