3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid

C27H46O3S — CID 178075808

IUPAC3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCc1cc(S(=O)(=O)O)ccc1C(C)=C(C)C
InChIInChI=1S/C27H46O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22-26(31(28,29)30)20-21-27(25)24(4)23(2)3/h20-22H,5-19H2,1-4H3,(H,28,29,30)
InChIKeyIDGIKMQMHUZINU-UHFFFAOYSA-N
MW450.73 g/mol
LogP8.77
Rot. Bonds17

About 3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid

3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid (PubChem CID 178075808) has the molecular formula C27H46O3S and a molecular weight of 450.73 g/mol. Its IUPAC name is 3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid
PubChem CID178075808
Molecular FormulaC27H46O3S
Molecular Weight450.73 g/mol
Exact Mass450.32
IUPAC Name3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCc1cc(S(=O)(=O)O)ccc1C(C)=C(C)C
InChIInChI=1S/C27H46O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22-26(31(28,29)30)20-21-27(25)24(4)23(2)3/h20-22H,5-19H2,1-4H3,(H,28,29,30)
InChIKeyIDGIKMQMHUZINU-UHFFFAOYSA-N
XLogP8.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.73
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-dodecylbenzenesulfonic acid
CID 168865049
sodium 5-sulfo-2-tridecylphenolate
CID 101301489
3-fluoro-4-octylbenzenesulfonic acid
CID 87359696
6,7-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319669
lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid
CID 173455208
8-decylnaphthalene-2-sulfonic acid
CID 101315066
7,8-diheptylnaphthalene-2-sulfonic acid
CID 101319465
5-hexylnaphthalene-2-sulfonic acid
CID 101315022
2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid
CID 69117543
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid?
The IUPAC name of 3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid (CID 178075808) is 3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid is CCCCCCCCCCCCCCCCc1cc(S(=O)(=O)O)ccc1C(C)=C(C)C.
What is the InChIKey of 3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid?
The InChIKey is IDGIKMQMHUZINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22-26(31(28,29)30)20-21-27(25)24(4)23(2)3/h20-22H,5-19H2,1-4H3,(H,28,29,30).
What are the key properties of 3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid?
3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid has a molecular weight of 450.73 g/mol, XLogP of 8.77, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid is sourced from PubChem (CID 178075808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).