sodium;benzenesulfonate;dodecyl hydrogen sulfate

C18H31NaO7S2 — CID 175463804

IUPACsodium;benzenesulfonate;dodecyl hydrogen sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.O=S(=O)([O-])c1ccccc1.[Na+]
InChIInChI=1S/C12H26O4S.C6H6O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;7-10(8,9)6-4-2-1-3-5-6;/h2-12H2,1H3,(H,13,14,15);1-5H,(H,7,8,9);/q;;+1/p-1
InChIKeyPSXQIPIUCAJREC-UHFFFAOYSA-M
MW446.56 g/mol
LogP1.32
Rot. Bonds13

About sodium;benzenesulfonate;dodecyl hydrogen sulfate

sodium;benzenesulfonate;dodecyl hydrogen sulfate (PubChem CID 175463804) has the molecular formula C18H31NaO7S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is sodium;benzenesulfonate;dodecyl hydrogen sulfate.

Molecular Properties

Compound Namesodium;benzenesulfonate;dodecyl hydrogen sulfate
PubChem CID175463804
Molecular FormulaC18H31NaO7S2
Molecular Weight446.56 g/mol
Exact Mass446.14
IUPAC Namesodium;benzenesulfonate;dodecyl hydrogen sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.O=S(=O)([O-])c1ccccc1.[Na+]
InChIInChI=1S/C12H26O4S.C6H6O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;7-10(8,9)6-4-2-1-3-5-6;/h2-12H2,1H3,(H,13,14,15);1-5H,(H,7,8,9);/q;;+1/p-1
InChIKeyPSXQIPIUCAJREC-UHFFFAOYSA-M
XLogP1.32
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 51.32
H-Bond Donors ≤ 51
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

sodium;benzenesulfonate;dodecane
CID 23720024
1,1'-biphenyl;dodecyl hydrogen sulfate
CID 158991543
sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid
CID 173198654
Sodiumn-tridecylsulphate
CID 131877406
CID 170845374
CID 170845374
disodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate
CID 173198748
sodium;dodecyl hydrogen sulfate;tetradecyl sulfate
CID 88620234
disodium;dodecyl hydrogen sulfate;dodecyl sulfate
CID 173417814
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
tetrasodium;dodecyl benzenesulfonate;hydride
CID 175041944
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998

Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonate;dodecyl hydrogen sulfate?
The IUPAC name of sodium;benzenesulfonate;dodecyl hydrogen sulfate (CID 175463804) is sodium;benzenesulfonate;dodecyl hydrogen sulfate.
What is the SMILES notation for sodium;benzenesulfonate;dodecyl hydrogen sulfate?
The canonical SMILES for sodium;benzenesulfonate;dodecyl hydrogen sulfate is CCCCCCCCCCCCOS(=O)(=O)O.O=S(=O)([O-])c1ccccc1.[Na+].
What is the InChIKey of sodium;benzenesulfonate;dodecyl hydrogen sulfate?
The InChIKey is PSXQIPIUCAJREC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O4S.C6H6O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;7-10(8,9)6-4-2-1-3-5-6;/h2-12H2,1H3,(H,13,14,15);1-5H,(H,7,8,9);/q;;+1/p-1.
What are the key properties of sodium;benzenesulfonate;dodecyl hydrogen sulfate?
sodium;benzenesulfonate;dodecyl hydrogen sulfate has a molecular weight of 446.56 g/mol, XLogP of 1.32, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonate;dodecyl hydrogen sulfate is sourced from PubChem (CID 175463804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).