3-dodecyl-2-methylbenzenesulfonic acid

C19H32O3S — CID 14917352

IUPAC3-dodecyl-2-methylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1C
InChIInChI=1S/C19H32O3S/c1-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(17(18)2)23(20,21)22/h13,15-16H,3-12,14H2,1-2H3,(H,20,21,22)
InChIKeyGBSATXDQJBNHCK-UHFFFAOYSA-N
MW340.53 g/mol
LogP5.71
Rot. Bonds12

About 3-dodecyl-2-methylbenzenesulfonic acid

3-dodecyl-2-methylbenzenesulfonic acid (PubChem CID 14917352) has the molecular formula C19H32O3S and a molecular weight of 340.53 g/mol. Its IUPAC name is 3-dodecyl-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-dodecyl-2-methylbenzenesulfonic acid
PubChem CID14917352
Molecular FormulaC19H32O3S
Molecular Weight340.53 g/mol
Exact Mass340.21
IUPAC Name3-dodecyl-2-methylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1C
InChIInChI=1S/C19H32O3S/c1-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(17(18)2)23(20,21)22/h13,15-16H,3-12,14H2,1-2H3,(H,20,21,22)
InChIKeyGBSATXDQJBNHCK-UHFFFAOYSA-N
XLogP5.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.53
LogP ≤ 55.71
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

2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
3-octylbenzene-1,2-disulfonic acid
CID 18944592
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
2-hydroxy-3-octadecylbenzenesulfonic acid
CID 20563300
sodium 2-decylbenzenesulfonic acid
CID 23072893
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2-methylbenzenesulfonic acid?
The IUPAC name of 3-dodecyl-2-methylbenzenesulfonic acid (CID 14917352) is 3-dodecyl-2-methylbenzenesulfonic acid.
What is the SMILES notation for 3-dodecyl-2-methylbenzenesulfonic acid?
The canonical SMILES for 3-dodecyl-2-methylbenzenesulfonic acid is CCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1C.
What is the InChIKey of 3-dodecyl-2-methylbenzenesulfonic acid?
The InChIKey is GBSATXDQJBNHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3S/c1-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(17(18)2)23(20,21)22/h13,15-16H,3-12,14H2,1-2H3,(H,20,21,22).
What are the key properties of 3-dodecyl-2-methylbenzenesulfonic acid?
3-dodecyl-2-methylbenzenesulfonic acid has a molecular weight of 340.53 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2-methylbenzenesulfonic acid is sourced from PubChem (CID 14917352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).