1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosachloroundecane-1-sulfonic acid

C11HCl23O3S — CID 22141525

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosachloroundecane-1-sulfonic acid
SMILESO=S(=O)(O)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C11HCl23O3S/c12-1(13,2(14,15)4(18,19)6(22,23)8(26,27)10(30,31)32)3(16,17)5(20,21)7(24,25)9(28,29)11(33,34)38(35,36)37/h(H,35,36,37)
InChIKeyALNIVOCUZANBIR-UHFFFAOYSA-N
MW1028.61 g/mol
LogP12.94
Rot. Bonds10

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosachloroundecane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosachloroundecane-1-sulfonic acid (PubChem CID 22141525) has the molecular formula C11HCl23O3S and a molecular weight of 1028.61 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosachloroundecane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosachloroundecane-1-sulfonic acid
PubChem CID22141525
Molecular FormulaC11HCl23O3S
Molecular Weight1028.61 g/mol
Exact Mass1017.25
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosachloroundecane-1-sulfonic acid
SMILESO=S(=O)(O)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C11HCl23O3S/c12-1(13,2(14,15)4(18,19)6(22,23)8(26,27)10(30,31)32)3(16,17)5(20,21)7(24,25)9(28,29)11(33,34)38(35,36)37/h(H,35,36,37)
InChIKeyALNIVOCUZANBIR-UHFFFAOYSA-N
XLogP12.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.61
LogP ≤ 512.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosachloroundecane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosachloroundecane-1-sulfonic acid (CID 22141525) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosachloroundecane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosachloroundecane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosachloroundecane-1-sulfonic acid is O=S(=O)(O)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosachloroundecane-1-sulfonic acid?
The InChIKey is ALNIVOCUZANBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11HCl23O3S/c12-1(13,2(14,15)4(18,19)6(22,23)8(26,27)10(30,31)32)3(16,17)5(20,21)7(24,25)9(28,29)11(33,34)38(35,36)37/h(H,35,36,37).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosachloroundecane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosachloroundecane-1-sulfonic acid has a molecular weight of 1028.61 g/mol, XLogP of 12.94, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosachloroundecane-1-sulfonic acid is sourced from PubChem (CID 22141525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).