sodium;2,7-dibromo-9H-fluorene;undecyl sulfate

C24H31Br2NaO4S — CID 175367390

IUPACsodium;2,7-dibromo-9H-fluorene;undecyl sulfate
SMILESBrc1ccc2c(c1)Cc1cc(Br)ccc1-2.CCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H8Br2.C11H24O4S.Na/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12;1-2-3-4-5-6-7-8-9-10-11-15-16(12,13)14;/h1-4,6-7H,5H2;2-11H2,1H3,(H,12,13,14);/q;;+1/p-1
InChIKeyIWSWBMJSJIYIIL-UHFFFAOYSA-M
MW598.37 g/mol
LogP4.78
Rot. Bonds11

About sodium;2,7-dibromo-9H-fluorene;undecyl sulfate

sodium;2,7-dibromo-9H-fluorene;undecyl sulfate (PubChem CID 175367390) has the molecular formula C24H31Br2NaO4S and a molecular weight of 598.37 g/mol. Its IUPAC name is sodium;2,7-dibromo-9H-fluorene;undecyl sulfate.

Molecular Properties

Compound Namesodium;2,7-dibromo-9H-fluorene;undecyl sulfate
PubChem CID175367390
Molecular FormulaC24H31Br2NaO4S
Molecular Weight598.37 g/mol
Exact Mass596.02
IUPAC Namesodium;2,7-dibromo-9H-fluorene;undecyl sulfate
SMILESBrc1ccc2c(c1)Cc1cc(Br)ccc1-2.CCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H8Br2.C11H24O4S.Na/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12;1-2-3-4-5-6-7-8-9-10-11-15-16(12,13)14;/h1-4,6-7H,5H2;2-11H2,1H3,(H,12,13,14);/q;;+1/p-1
InChIKeyIWSWBMJSJIYIIL-UHFFFAOYSA-M
XLogP4.78
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.37
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
sodium pentadecyl sulfate
CID 23700089
aluminum;sodium;dodecyl sulfate
CID 160751560
hexyl 4-bromobenzenesulfonate
CID 121007166
sodium;dodecyl sulfate;bis(oxygen(2-));titanium(4+)
CID 162039562
potassium decyl sulfate
CID 23673657
cesium dodecyl sulfate
CID 23711718
copper(1+);dodecyl sulfate
CID 174360133
cobalt(2+);dodecyl sulfate
CID 87268751

Frequently Asked Questions

What is the IUPAC name of sodium;2,7-dibromo-9H-fluorene;undecyl sulfate?
The IUPAC name of sodium;2,7-dibromo-9H-fluorene;undecyl sulfate (CID 175367390) is sodium;2,7-dibromo-9H-fluorene;undecyl sulfate.
What is the SMILES notation for sodium;2,7-dibromo-9H-fluorene;undecyl sulfate?
The canonical SMILES for sodium;2,7-dibromo-9H-fluorene;undecyl sulfate is Brc1ccc2c(c1)Cc1cc(Br)ccc1-2.CCCCCCCCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium;2,7-dibromo-9H-fluorene;undecyl sulfate?
The InChIKey is IWSWBMJSJIYIIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8Br2.C11H24O4S.Na/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12;1-2-3-4-5-6-7-8-9-10-11-15-16(12,13)14;/h1-4,6-7H,5H2;2-11H2,1H3,(H,12,13,14);/q;;+1/p-1.
What are the key properties of sodium;2,7-dibromo-9H-fluorene;undecyl sulfate?
sodium;2,7-dibromo-9H-fluorene;undecyl sulfate has a molecular weight of 598.37 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,7-dibromo-9H-fluorene;undecyl sulfate is sourced from PubChem (CID 175367390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).