1,1'-biphenyl;dodecyl hydrogen sulfate

C24H36O4S — CID 158991543

IUPAC1,1'-biphenyl;dodecyl hydrogen sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H26O4S.C12H10/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h2-12H2,1H3,(H,13,14,15);1-10H
InChIKeyJQFKKCJCNXLSGW-UHFFFAOYSA-N
MW420.62 g/mol
LogP7.08
Rot. Bonds13

About 1,1'-biphenyl;dodecyl hydrogen sulfate

1,1'-biphenyl;dodecyl hydrogen sulfate (PubChem CID 158991543) has the molecular formula C24H36O4S and a molecular weight of 420.62 g/mol. Its IUPAC name is 1,1'-biphenyl;dodecyl hydrogen sulfate.

Molecular Properties

Compound Name1,1'-biphenyl;dodecyl hydrogen sulfate
PubChem CID158991543
Molecular FormulaC24H36O4S
Molecular Weight420.62 g/mol
Exact Mass420.23
IUPAC Name1,1'-biphenyl;dodecyl hydrogen sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H26O4S.C12H10/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h2-12H2,1H3,(H,13,14,15);1-10H
InChIKeyJQFKKCJCNXLSGW-UHFFFAOYSA-N
XLogP7.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
sodium;benzenesulfonate;dodecyl hydrogen sulfate
CID 175463804
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618
alumane;octadecyl hydrogen sulfate
CID 175420064
magnesium icosyl hydrogen sulfate
CID 21125099
azanium decyl hydrogen sulfate
CID 21115891
CID 170845374
CID 170845374
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
butyl hydrogen sulfate;heptane
CID 175360663
2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid
CID 175540048

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;dodecyl hydrogen sulfate?
The IUPAC name of 1,1'-biphenyl;dodecyl hydrogen sulfate (CID 158991543) is 1,1'-biphenyl;dodecyl hydrogen sulfate.
What is the SMILES notation for 1,1'-biphenyl;dodecyl hydrogen sulfate?
The canonical SMILES for 1,1'-biphenyl;dodecyl hydrogen sulfate is CCCCCCCCCCCCOS(=O)(=O)O.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;dodecyl hydrogen sulfate?
The InChIKey is JQFKKCJCNXLSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S.C12H10/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h2-12H2,1H3,(H,13,14,15);1-10H.
What are the key properties of 1,1'-biphenyl;dodecyl hydrogen sulfate?
1,1'-biphenyl;dodecyl hydrogen sulfate has a molecular weight of 420.62 g/mol, XLogP of 7.08, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;dodecyl hydrogen sulfate is sourced from PubChem (CID 158991543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).