sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate

C18H25F4NaO4S — CID 87465307

IUPACsodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.[Na+]
InChIInChI=1S/C18H26F4O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20;/h2-12H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyFVCFHCVBDOMETG-UHFFFAOYSA-M
MW436.44 g/mol
LogP2.45
Rot. Bonds13

About sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate

sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 87465307) has the molecular formula C18H25F4NaO4S and a molecular weight of 436.44 g/mol. Its IUPAC name is sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Namesodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID87465307
Molecular FormulaC18H25F4NaO4S
Molecular Weight436.44 g/mol
Exact Mass436.13
IUPAC Namesodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.[Na+]
InChIInChI=1S/C18H26F4O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20;/h2-12H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyFVCFHCVBDOMETG-UHFFFAOYSA-M
XLogP2.45
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid
CID 58030913
4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium
CID 87535122
2,3,5,6-tetrafluoro-4-octoxybenzoic acid
CID 14793573
1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene
CID 102045487
2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium
CID 157372474
6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene
CID 101373436
2,3,4,5,6-pentafluorobenzenesulfonate;tripentylsulfanium
CID 161350352
sodium 4-undecoxybenzenesulfonate
CID 139816425
4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium)
CID 159296034
sodium heptacosyl sulfate
CID 155090064
sodium tetradecyl sulfate
CID 23665770
sodium pentadecyl sulfate
CID 23700089

Frequently Asked Questions

What is the IUPAC name of sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 87465307) is sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate is CCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.[Na+].
What is the InChIKey of sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is FVCFHCVBDOMETG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26F4O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20;/h2-12H2,1H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate?
sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 436.44 g/mol, XLogP of 2.45, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 87465307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).