4-chlorobenzenesulfonate;2,3,3-trimethyl-1-tetradecyl-1,2-dihydroindol-1-ium

C31H48ClNO3S — CID 87662565

IUPAC4-chlorobenzenesulfonate;2,3,3-trimethyl-1-tetradecyl-1,2-dihydroindol-1-ium
SMILESCCCCCCCCCCCCCC[NH+]1c2ccccc2C(C)(C)C1C.O=S(=O)([O-])c1ccc(Cl)cc1
InChIInChI=1S/C25H43N.C6H5ClO3S/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-26-22(2)25(3,4)23-19-16-17-20-24(23)26;7-5-1-3-6(4-2-5)11(8,9)10/h16-17,19-20,22H,5-15,18,21H2,1-4H3;1-4H,(H,8,9,10)
InChIKeyFTEYNAHOOBAMNW-UHFFFAOYSA-N
MW550.25 g/mol
LogP7.83
Rot. Bonds14

About 4-chlorobenzenesulfonate;2,3,3-trimethyl-1-tetradecyl-1,2-dihydroindol-1-ium

4-chlorobenzenesulfonate;2,3,3-trimethyl-1-tetradecyl-1,2-dihydroindol-1-ium (PubChem CID 87662565) has the molecular formula C31H48ClNO3S and a molecular weight of 550.25 g/mol. Its IUPAC name is 4-chlorobenzenesulfonate;2,3,3-trimethyl-1-tetradecyl-1,2-dihydroindol-1-ium.

Molecular Properties

Compound Name4-chlorobenzenesulfonate;2,3,3-trimethyl-1-tetradecyl-1,2-dihydroindol-1-ium
PubChem CID87662565
Molecular FormulaC31H48ClNO3S
Molecular Weight550.25 g/mol
Exact Mass549.30
IUPAC Name4-chlorobenzenesulfonate;2,3,3-trimethyl-1-tetradecyl-1,2-dihydroindol-1-ium
SMILESCCCCCCCCCCCCCC[NH+]1c2ccccc2C(C)(C)C1C.O=S(=O)([O-])c1ccc(Cl)cc1
InChIInChI=1S/C25H43N.C6H5ClO3S/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-26-22(2)25(3,4)23-19-16-17-20-24(23)26;7-5-1-3-6(4-2-5)11(8,9)10/h16-17,19-20,22H,5-15,18,21H2,1-4H3;1-4H,(H,8,9,10)
InChIKeyFTEYNAHOOBAMNW-UHFFFAOYSA-N
XLogP7.83
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.25
LogP ≤ 57.83
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

sodium;benzenesulfonate;dodecane
CID 23720024
4-chlorobenzenesulfonate;ethyl-methyl-phenyltellanium
CID 10575097
bis(4-chlorobenzenesulfonate);mercury(2+)
CID 22604664
benzenesulfonate;didecyl(dimethyl)azanium
CID 87092532
4-nonylbenzenesulfonate
CID 15764481
4-hexadecylsulfonylbenzenesulfonate
CID 4569543
4-icosylbenzenesulfonate
CID 59513322
azanium 4-tridecylbenzenesulfonate
CID 22833410
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
potassium 4-pentacosylbenzenesulfonate
CID 101306299
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzenesulfonate;2,3,3-trimethyl-1-tetradecyl-1,2-dihydroindol-1-ium?
The IUPAC name of 4-chlorobenzenesulfonate;2,3,3-trimethyl-1-tetradecyl-1,2-dihydroindol-1-ium (CID 87662565) is 4-chlorobenzenesulfonate;2,3,3-trimethyl-1-tetradecyl-1,2-dihydroindol-1-ium.
What is the SMILES notation for 4-chlorobenzenesulfonate;2,3,3-trimethyl-1-tetradecyl-1,2-dihydroindol-1-ium?
The canonical SMILES for 4-chlorobenzenesulfonate;2,3,3-trimethyl-1-tetradecyl-1,2-dihydroindol-1-ium is CCCCCCCCCCCCCC[NH+]1c2ccccc2C(C)(C)C1C.O=S(=O)([O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzenesulfonate;2,3,3-trimethyl-1-tetradecyl-1,2-dihydroindol-1-ium?
The InChIKey is FTEYNAHOOBAMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N.C6H5ClO3S/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-26-22(2)25(3,4)23-19-16-17-20-24(23)26;7-5-1-3-6(4-2-5)11(8,9)10/h16-17,19-20,22H,5-15,18,21H2,1-4H3;1-4H,(H,8,9,10).
What are the key properties of 4-chlorobenzenesulfonate;2,3,3-trimethyl-1-tetradecyl-1,2-dihydroindol-1-ium?
4-chlorobenzenesulfonate;2,3,3-trimethyl-1-tetradecyl-1,2-dihydroindol-1-ium has a molecular weight of 550.25 g/mol, XLogP of 7.83, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenesulfonate;2,3,3-trimethyl-1-tetradecyl-1,2-dihydroindol-1-ium is sourced from PubChem (CID 87662565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).