2-dodecylbenzenesulfonic acid;2-hydroxypropanoic acid;naphthalene-1-sulfonic acid

C31H44O9S2 — CID 88509647

IUPAC2-dodecylbenzenesulfonic acid;2-hydroxypropanoic acid;naphthalene-1-sulfonic acid
SMILESCC(O)C(=O)O.CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C18H30O3S.C10H8O3S.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-2(4)3(5)6/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);1-7H,(H,11,12,13);2,4H,1H3,(H,5,6)
InChIKeyFNGLCVIDTQJIKI-UHFFFAOYSA-N
MW624.82 g/mol
LogP6.93
Rot. Bonds14

About 2-dodecylbenzenesulfonic acid;2-hydroxypropanoic acid;naphthalene-1-sulfonic acid

2-dodecylbenzenesulfonic acid;2-hydroxypropanoic acid;naphthalene-1-sulfonic acid (PubChem CID 88509647) has the molecular formula C31H44O9S2 and a molecular weight of 624.82 g/mol. Its IUPAC name is 2-dodecylbenzenesulfonic acid;2-hydroxypropanoic acid;naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-dodecylbenzenesulfonic acid;2-hydroxypropanoic acid;naphthalene-1-sulfonic acid
PubChem CID88509647
Molecular FormulaC31H44O9S2
Molecular Weight624.82 g/mol
Exact Mass624.24
IUPAC Name2-dodecylbenzenesulfonic acid;2-hydroxypropanoic acid;naphthalene-1-sulfonic acid
SMILESCC(O)C(=O)O.CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C18H30O3S.C10H8O3S.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-2(4)3(5)6/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);1-7H,(H,11,12,13);2,4H,1H3,(H,5,6)
InChIKeyFNGLCVIDTQJIKI-UHFFFAOYSA-N
XLogP6.93
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 56.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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CID 22564411
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CID 173439099
cadmium;2-dodecylbenzenesulfonic acid
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sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
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CID 174982312
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
6,7-di(tridecyl)naphthalene-1-sulfonic acid
CID 101319172
2-hexylbenzenesulfonic acid;tetrabutylphosphanium
CID 118451429

Frequently Asked Questions

What is the IUPAC name of 2-dodecylbenzenesulfonic acid;2-hydroxypropanoic acid;naphthalene-1-sulfonic acid?
The IUPAC name of 2-dodecylbenzenesulfonic acid;2-hydroxypropanoic acid;naphthalene-1-sulfonic acid (CID 88509647) is 2-dodecylbenzenesulfonic acid;2-hydroxypropanoic acid;naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-dodecylbenzenesulfonic acid;2-hydroxypropanoic acid;naphthalene-1-sulfonic acid?
The canonical SMILES for 2-dodecylbenzenesulfonic acid;2-hydroxypropanoic acid;naphthalene-1-sulfonic acid is CC(O)C(=O)O.CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.O=S(=O)(O)c1cccc2ccccc12.
What is the InChIKey of 2-dodecylbenzenesulfonic acid;2-hydroxypropanoic acid;naphthalene-1-sulfonic acid?
The InChIKey is FNGLCVIDTQJIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C10H8O3S.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-2(4)3(5)6/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);1-7H,(H,11,12,13);2,4H,1H3,(H,5,6).
What are the key properties of 2-dodecylbenzenesulfonic acid;2-hydroxypropanoic acid;naphthalene-1-sulfonic acid?
2-dodecylbenzenesulfonic acid;2-hydroxypropanoic acid;naphthalene-1-sulfonic acid has a molecular weight of 624.82 g/mol, XLogP of 6.93, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylbenzenesulfonic acid;2-hydroxypropanoic acid;naphthalene-1-sulfonic acid is sourced from PubChem (CID 88509647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).