4-[(2S)-undecan-2-yl]benzenesulfonic acid

C17H28O3S — CID 124577681

IUPAC4-[(2S)-undecan-2-yl]benzenesulfonic acid
SMILESCCCCCCCCC[C@H](C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H28O3S/c1-3-4-5-6-7-8-9-10-15(2)16-11-13-17(14-12-16)21(18,19)20/h11-15H,3-10H2,1-2H3,(H,18,19,20)/t15-/m0/s1
InChIKeyWBMNOQLPFPMDME-HNNXBMFYSA-N
MW312.48 g/mol
LogP5.18
Rot. Bonds10

About 4-[(2S)-undecan-2-yl]benzenesulfonic acid

4-[(2S)-undecan-2-yl]benzenesulfonic acid (PubChem CID 124577681) has the molecular formula C17H28O3S and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-[(2S)-undecan-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2S)-undecan-2-yl]benzenesulfonic acid
PubChem CID124577681
Molecular FormulaC17H28O3S
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name4-[(2S)-undecan-2-yl]benzenesulfonic acid
SMILESCCCCCCCCC[C@H](C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H28O3S/c1-3-4-5-6-7-8-9-10-15(2)16-11-13-17(14-12-16)21(18,19)20/h11-15H,3-10H2,1-2H3,(H,18,19,20)/t15-/m0/s1
InChIKeyWBMNOQLPFPMDME-HNNXBMFYSA-N
XLogP5.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 55.18
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-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
4-undecan-2-ylbenzenesulfonic acid
CID 6454295
sodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid
CID 173054199
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
4-dodecan-2-ylbenzenesulfonate;methane
CID 160695225
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
4-(5-methyldodecan-3-yl)benzenesulfonic acid
CID 18342260
2,5-di(decan-2-yl)benzenesulfonic acid
CID 54370277
4-(2-methyltridecyl)benzenesulfonic acid
CID 101088277
9-(4-sulfophenyl)octadecanoic acid
CID 141320101
5-(4-sulfophenyl)dodecanoic acid
CID 139597216
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-undecan-2-yl]benzenesulfonic acid?
The IUPAC name of 4-[(2S)-undecan-2-yl]benzenesulfonic acid (CID 124577681) is 4-[(2S)-undecan-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2S)-undecan-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-[(2S)-undecan-2-yl]benzenesulfonic acid is CCCCCCCCC[C@H](C)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[(2S)-undecan-2-yl]benzenesulfonic acid?
The InChIKey is WBMNOQLPFPMDME-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28O3S/c1-3-4-5-6-7-8-9-10-15(2)16-11-13-17(14-12-16)21(18,19)20/h11-15H,3-10H2,1-2H3,(H,18,19,20)/t15-/m0/s1.
What are the key properties of 4-[(2S)-undecan-2-yl]benzenesulfonic acid?
4-[(2S)-undecan-2-yl]benzenesulfonic acid has a molecular weight of 312.48 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-undecan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 124577681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).