sodium;hydride;octyl 3-(2-methyloctyl)benzenesulfonate

C23H41NaO3S — CID 175093232

IUPACsodium;hydride;octyl 3-(2-methyloctyl)benzenesulfonate
SMILESCCCCCCCCOS(=O)(=O)c1cccc(CC(C)CCCCCC)c1.[H-].[Na+]
InChIInChI=1S/C23H40O3S.Na.H/c1-4-6-8-10-11-13-18-26-27(24,25)23-17-14-16-22(20-23)19-21(3)15-12-9-7-5-2;;/h14,16-17,20-21H,4-13,15,18-19H2,1-3H3;;/q;+1;-1
InChIKeyFFFRLCGMOVFWIY-UHFFFAOYSA-N
MW420.64 g/mol
LogP4.02
Rot. Bonds16

About sodium;hydride;octyl 3-(2-methyloctyl)benzenesulfonate

sodium;hydride;octyl 3-(2-methyloctyl)benzenesulfonate (PubChem CID 175093232) has the molecular formula C23H41NaO3S and a molecular weight of 420.64 g/mol. Its IUPAC name is sodium;hydride;octyl 3-(2-methyloctyl)benzenesulfonate.

Molecular Properties

Compound Namesodium;hydride;octyl 3-(2-methyloctyl)benzenesulfonate
PubChem CID175093232
Molecular FormulaC23H41NaO3S
Molecular Weight420.64 g/mol
Exact Mass420.27
IUPAC Namesodium;hydride;octyl 3-(2-methyloctyl)benzenesulfonate
SMILESCCCCCCCCOS(=O)(=O)c1cccc(CC(C)CCCCCC)c1.[H-].[Na+]
InChIInChI=1S/C23H40O3S.Na.H/c1-4-6-8-10-11-13-18-26-27(24,25)23-17-14-16-22(20-23)19-21(3)15-12-9-7-5-2;;/h14,16-17,20-21H,4-13,15,18-19H2,1-3H3;;/q;+1;-1
InChIKeyFFFRLCGMOVFWIY-UHFFFAOYSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.64
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
tetrasodium;dodecyl benzenesulfonate;hydride
CID 175041944
3-methylnonadecyl benzenesulfonate
CID 54191758
decyl 3-methylbenzenesulfonate
CID 174294135
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
dibutyl benzene-1,3-disulfonate
CID 139702267
6-methyloctyl benzenesulfonate
CID 139642422
potassium;hydride;pentadecyl benzenesulfonate
CID 173412768
calcium;decyl benzenesulfonate;hydride
CID 173115657
disodium;dodecyl benzenesulfonate;dibromide
CID 159332987
CID 161209831
CID 161209831

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;octyl 3-(2-methyloctyl)benzenesulfonate?
The IUPAC name of sodium;hydride;octyl 3-(2-methyloctyl)benzenesulfonate (CID 175093232) is sodium;hydride;octyl 3-(2-methyloctyl)benzenesulfonate.
What is the SMILES notation for sodium;hydride;octyl 3-(2-methyloctyl)benzenesulfonate?
The canonical SMILES for sodium;hydride;octyl 3-(2-methyloctyl)benzenesulfonate is CCCCCCCCOS(=O)(=O)c1cccc(CC(C)CCCCCC)c1.[H-].[Na+].
What is the InChIKey of sodium;hydride;octyl 3-(2-methyloctyl)benzenesulfonate?
The InChIKey is FFFRLCGMOVFWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3S.Na.H/c1-4-6-8-10-11-13-18-26-27(24,25)23-17-14-16-22(20-23)19-21(3)15-12-9-7-5-2;;/h14,16-17,20-21H,4-13,15,18-19H2,1-3H3;;/q;+1;-1.
What are the key properties of sodium;hydride;octyl 3-(2-methyloctyl)benzenesulfonate?
sodium;hydride;octyl 3-(2-methyloctyl)benzenesulfonate has a molecular weight of 420.64 g/mol, XLogP of 4.02, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;octyl 3-(2-methyloctyl)benzenesulfonate is sourced from PubChem (CID 175093232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).