2-(10-methylundecyl)benzenesulfonic acid

C18H30O3S — CID 14767697

IUPAC2-(10-methylundecyl)benzenesulfonic acid
SMILESCC(C)CCCCCCCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C18H30O3S/c1-16(2)12-8-6-4-3-5-7-9-13-17-14-10-11-15-18(17)22(19,20)21/h10-11,14-16H,3-9,12-13H2,1-2H3,(H,19,20,21)
InChIKeyKXJCTUZHSGORSJ-UHFFFAOYSA-N
MW326.50 g/mol
LogP5.25
Rot. Bonds11

About 2-(10-methylundecyl)benzenesulfonic acid

2-(10-methylundecyl)benzenesulfonic acid (PubChem CID 14767697) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is 2-(10-methylundecyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(10-methylundecyl)benzenesulfonic acid
PubChem CID14767697
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Name2-(10-methylundecyl)benzenesulfonic acid
SMILESCC(C)CCCCCCCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C18H30O3S/c1-16(2)12-8-6-4-3-5-7-9-13-17-14-10-11-15-18(17)22(19,20)21/h10-11,14-16H,3-9,12-13H2,1-2H3,(H,19,20,21)
InChIKeyKXJCTUZHSGORSJ-UHFFFAOYSA-N
XLogP5.25
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 ≤ 55.25
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

2-(5-methylhexyl)benzenesulfonic acid
CID 6455580
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
2-dodecylbenzenesulfonic acid;tetrabutylphosphanium
CID 18512645
2-hexylbenzenesulfonic acid;tetrabutylphosphanium
CID 118451429
7-methyloctyl 2-(7-methyloctyl)benzenesulfonate
CID 174325907
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486

Frequently Asked Questions

What is the IUPAC name of 2-(10-methylundecyl)benzenesulfonic acid?
The IUPAC name of 2-(10-methylundecyl)benzenesulfonic acid (CID 14767697) is 2-(10-methylundecyl)benzenesulfonic acid.
What is the SMILES notation for 2-(10-methylundecyl)benzenesulfonic acid?
The canonical SMILES for 2-(10-methylundecyl)benzenesulfonic acid is CC(C)CCCCCCCCCc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(10-methylundecyl)benzenesulfonic acid?
The InChIKey is KXJCTUZHSGORSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S/c1-16(2)12-8-6-4-3-5-7-9-13-17-14-10-11-15-18(17)22(19,20)21/h10-11,14-16H,3-9,12-13H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(10-methylundecyl)benzenesulfonic acid?
2-(10-methylundecyl)benzenesulfonic acid has a molecular weight of 326.50 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-methylundecyl)benzenesulfonic acid is sourced from PubChem (CID 14767697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).