sodium 3-(3-ethylcyclopentyl)propyl sulfate

C10H19NaO4S — CID 142767346

IUPACsodium 3-(3-ethylcyclopentyl)propyl sulfate
SMILESCCC1CCC(CCCOS(=O)(=O)[O-])C1.[Na+]
InChIInChI=1S/C10H20O4S.Na/c1-2-9-5-6-10(8-9)4-3-7-14-15(11,12)13;/h9-10H,2-8H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyPBZIWSBCXILBEU-UHFFFAOYSA-M
MW258.31 g/mol
LogP-0.93
Rot. Bonds6

About sodium 3-(3-ethylcyclopentyl)propyl sulfate

sodium 3-(3-ethylcyclopentyl)propyl sulfate (PubChem CID 142767346) has the molecular formula C10H19NaO4S and a molecular weight of 258.31 g/mol. Its IUPAC name is sodium 3-(3-ethylcyclopentyl)propyl sulfate.

Molecular Properties

Compound Namesodium 3-(3-ethylcyclopentyl)propyl sulfate
PubChem CID142767346
Molecular FormulaC10H19NaO4S
Molecular Weight258.31 g/mol
Exact Mass258.09
IUPAC Namesodium 3-(3-ethylcyclopentyl)propyl sulfate
SMILESCCC1CCC(CCCOS(=O)(=O)[O-])C1.[Na+]
InChIInChI=1S/C10H20O4S.Na/c1-2-9-5-6-10(8-9)4-3-7-14-15(11,12)13;/h9-10H,2-8H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyPBZIWSBCXILBEU-UHFFFAOYSA-M
XLogP-0.93
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 5-0.93
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

1-(3-bromopropyl)-3-ethylcyclopentane
CID 142767375
sodium tetradecyl sulfate
CID 23665770
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
sodium pentadecyl sulfate
CID 23700089
1,3-diethylcyclopentane
CID 530396
sodium 4-decoxybutyl sulfate
CID 23689434
sodium 12-butoxydodecyl sulfate
CID 170847606
aluminum;sodium;dodecyl sulfate
CID 160751560
zinc octyl sulfate
CID 139716471
copper(1+);dodecyl sulfate
CID 174360133
dodecyl sulfate;gadolinium(3+)
CID 102378284

Frequently Asked Questions

What is the IUPAC name of sodium 3-(3-ethylcyclopentyl)propyl sulfate?
The IUPAC name of sodium 3-(3-ethylcyclopentyl)propyl sulfate (CID 142767346) is sodium 3-(3-ethylcyclopentyl)propyl sulfate.
What is the SMILES notation for sodium 3-(3-ethylcyclopentyl)propyl sulfate?
The canonical SMILES for sodium 3-(3-ethylcyclopentyl)propyl sulfate is CCC1CCC(CCCOS(=O)(=O)[O-])C1.[Na+].
What is the InChIKey of sodium 3-(3-ethylcyclopentyl)propyl sulfate?
The InChIKey is PBZIWSBCXILBEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O4S.Na/c1-2-9-5-6-10(8-9)4-3-7-14-15(11,12)13;/h9-10H,2-8H2,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 3-(3-ethylcyclopentyl)propyl sulfate?
sodium 3-(3-ethylcyclopentyl)propyl sulfate has a molecular weight of 258.31 g/mol, XLogP of -0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(3-ethylcyclopentyl)propyl sulfate is sourced from PubChem (CID 142767346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).