4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid

C28H38O6S2 — CID 157153777

IUPAC4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C18H30O3S.C10H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h13-16H,2-12H2,1H3,(H,19,20,21);1-7H,(H,11,12,13)
InChIKeyALOJSSAPRUPODO-UHFFFAOYSA-N
MW534.74 g/mol
LogP7.48
Rot. Bonds13

About 4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid

4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid (PubChem CID 157153777) has the molecular formula C28H38O6S2 and a molecular weight of 534.74 g/mol. Its IUPAC name is 4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid
PubChem CID157153777
Molecular FormulaC28H38O6S2
Molecular Weight534.74 g/mol
Exact Mass534.21
IUPAC Name4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C18H30O3S.C10H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h13-16H,2-12H2,1H3,(H,19,20,21);1-7H,(H,11,12,13)
InChIKeyALOJSSAPRUPODO-UHFFFAOYSA-N
XLogP7.48
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-pentylnaphthalene-1-sulfonic acid
CID 101315005
4-heptacosylbenzenesulfonic acid
CID 101306334
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
sodium;naphthalene-1-sulfonic acid;nonane
CID 159063817
6,7-di(tridecyl)naphthalene-1-sulfonic acid
CID 101319172
N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid
CID 173355356
4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953
naphthalene-1-sulfonic acid
CID 158712346

Frequently Asked Questions

What is the IUPAC name of 4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid?
The IUPAC name of 4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid (CID 157153777) is 4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid?
The canonical SMILES for 4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid is CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)c1cccc2ccccc12.
What is the InChIKey of 4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid?
The InChIKey is ALOJSSAPRUPODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C10H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h13-16H,2-12H2,1H3,(H,19,20,21);1-7H,(H,11,12,13).
What are the key properties of 4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid?
4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid has a molecular weight of 534.74 g/mol, XLogP of 7.48, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid is sourced from PubChem (CID 157153777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).