9,10-dichlorooctadecane-1-sulfonic acid

C18H36Cl2O3S — CID 20540418

IUPAC9,10-dichlorooctadecane-1-sulfonic acid
SMILESCCCCCCCCC(Cl)C(Cl)CCCCCCCCS(=O)(=O)O
InChIInChI=1S/C18H36Cl2O3S/c1-2-3-4-5-8-11-14-17(19)18(20)15-12-9-6-7-10-13-16-24(21,22)23/h17-18H,2-16H2,1H3,(H,21,22,23)
InChIKeyLKNOKMILCPUHNM-UHFFFAOYSA-N
MW403.46 g/mol
LogP6.57
Rot. Bonds17

About 9,10-dichlorooctadecane-1-sulfonic acid

9,10-dichlorooctadecane-1-sulfonic acid (PubChem CID 20540418) has the molecular formula C18H36Cl2O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 9,10-dichlorooctadecane-1-sulfonic acid.

Molecular Properties

Compound Name9,10-dichlorooctadecane-1-sulfonic acid
PubChem CID20540418
Molecular FormulaC18H36Cl2O3S
Molecular Weight403.46 g/mol
Exact Mass402.18
IUPAC Name9,10-dichlorooctadecane-1-sulfonic acid
SMILESCCCCCCCCC(Cl)C(Cl)CCCCCCCCS(=O)(=O)O
InChIInChI=1S/C18H36Cl2O3S/c1-2-3-4-5-8-11-14-17(19)18(20)15-12-9-6-7-10-13-16-24(21,22)23/h17-18H,2-16H2,1H3,(H,21,22,23)
InChIKeyLKNOKMILCPUHNM-UHFFFAOYSA-N
XLogP6.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

decane-1-sulfonic acid
CID 157391186
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409
copper;dodecane-1-sulfonic acid
CID 87837218
CID 87263567
CID 87263567
cyclobutane;octadecane-1-sulfonic acid;phosphane
CID 174587240
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039
magnesium;dodecane-1-sulfonic acid;hydride
CID 173017577
potassium;hexane-1-sulfonic acid;hydride
CID 173172538
gold;pentane-1-sulfonic acid
CID 174800543
sodium;dodecane-1-sulfonic acid;hydride;hydrochloride
CID 175497473

Frequently Asked Questions

What is the IUPAC name of 9,10-dichlorooctadecane-1-sulfonic acid?
The IUPAC name of 9,10-dichlorooctadecane-1-sulfonic acid (CID 20540418) is 9,10-dichlorooctadecane-1-sulfonic acid.
What is the SMILES notation for 9,10-dichlorooctadecane-1-sulfonic acid?
The canonical SMILES for 9,10-dichlorooctadecane-1-sulfonic acid is CCCCCCCCC(Cl)C(Cl)CCCCCCCCS(=O)(=O)O.
What is the InChIKey of 9,10-dichlorooctadecane-1-sulfonic acid?
The InChIKey is LKNOKMILCPUHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36Cl2O3S/c1-2-3-4-5-8-11-14-17(19)18(20)15-12-9-6-7-10-13-16-24(21,22)23/h17-18H,2-16H2,1H3,(H,21,22,23).
What are the key properties of 9,10-dichlorooctadecane-1-sulfonic acid?
9,10-dichlorooctadecane-1-sulfonic acid has a molecular weight of 403.46 g/mol, XLogP of 6.57, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dichlorooctadecane-1-sulfonic acid is sourced from PubChem (CID 20540418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).