3-dodecan-5-ylbenzenesulfonic acid

C18H30O3S — CID 57286794

IUPAC3-dodecan-5-ylbenzenesulfonic acid
SMILESCCCCCCCC(CCCC)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C18H30O3S/c1-3-5-7-8-9-12-16(11-6-4-2)17-13-10-14-18(15-17)22(19,20)21/h10,13-16H,3-9,11-12H2,1-2H3,(H,19,20,21)
InChIKeyYPBPBEHIMKJHDL-UHFFFAOYSA-N
MW326.50 g/mol
LogP5.57
Rot. Bonds11

About 3-dodecan-5-ylbenzenesulfonic acid

3-dodecan-5-ylbenzenesulfonic acid (PubChem CID 57286794) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is 3-dodecan-5-ylbenzenesulfonic acid.

Molecular Properties

Compound Name3-dodecan-5-ylbenzenesulfonic acid
PubChem CID57286794
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Name3-dodecan-5-ylbenzenesulfonic acid
SMILESCCCCCCCC(CCCC)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C18H30O3S/c1-3-5-7-8-9-12-16(11-6-4-2)17-13-10-14-18(15-17)22(19,20)21/h10,13-16H,3-9,11-12H2,1-2H3,(H,19,20,21)
InChIKeyYPBPBEHIMKJHDL-UHFFFAOYSA-N
XLogP5.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.50
LogP ≤ 55.57
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

3-henicosylbenzenesulfonic acid
CID 101306236
3-nonacosylbenzenesulfonic acid
CID 101306363
3-nonylbenzenesulfonic acid
CID 14941614
1-(3-methylsulfonylphenyl)heptan-1-ol
CID 115783497
1-(3-methylsulfonylphenyl)nonan-1-ol
CID 115784026
benzenesulfonic acid;nonane
CID 158294552
5-(4-sulfophenyl)dodecanoic acid
CID 139597216
9-(4-sulfophenyl)octadecanoic acid
CID 141320101
3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 132544716
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
4-(3-ethylsulfonylphenyl)heptan-1-amine
CID 83926542

Frequently Asked Questions

What is the IUPAC name of 3-dodecan-5-ylbenzenesulfonic acid?
The IUPAC name of 3-dodecan-5-ylbenzenesulfonic acid (CID 57286794) is 3-dodecan-5-ylbenzenesulfonic acid.
What is the SMILES notation for 3-dodecan-5-ylbenzenesulfonic acid?
The canonical SMILES for 3-dodecan-5-ylbenzenesulfonic acid is CCCCCCCC(CCCC)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-dodecan-5-ylbenzenesulfonic acid?
The InChIKey is YPBPBEHIMKJHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S/c1-3-5-7-8-9-12-16(11-6-4-2)17-13-10-14-18(15-17)22(19,20)21/h10,13-16H,3-9,11-12H2,1-2H3,(H,19,20,21).
What are the key properties of 3-dodecan-5-ylbenzenesulfonic acid?
3-dodecan-5-ylbenzenesulfonic acid has a molecular weight of 326.50 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecan-5-ylbenzenesulfonic acid is sourced from PubChem (CID 57286794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).