sodium [(3S)-hept-4-yn-3-yl] sulfate

C7H11NaO4S — CID 135075296

IUPACsodium [(3S)-hept-4-yn-3-yl] sulfate
SMILESCCC#C[C@H](CC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H12O4S.Na/c1-3-5-6-7(4-2)11-12(8,9)10;/h7H,3-4H2,1-2H3,(H,8,9,10);/q;+1/p-1/t7-;/m0./s1
InChIKeyDMQNEIBWSOUJOU-FJXQXJEOSA-M
MW214.22 g/mol
LogP-2.34
Rot. Bonds3

About sodium [(3S)-hept-4-yn-3-yl] sulfate

sodium [(3S)-hept-4-yn-3-yl] sulfate (PubChem CID 135075296) has the molecular formula C7H11NaO4S and a molecular weight of 214.22 g/mol. Its IUPAC name is sodium [(3S)-hept-4-yn-3-yl] sulfate.

Molecular Properties

Compound Namesodium [(3S)-hept-4-yn-3-yl] sulfate
PubChem CID135075296
Molecular FormulaC7H11NaO4S
Molecular Weight214.22 g/mol
Exact Mass214.03
IUPAC Namesodium [(3S)-hept-4-yn-3-yl] sulfate
SMILESCCC#C[C@H](CC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H12O4S.Na/c1-3-5-6-7(4-2)11-12(8,9)10;/h7H,3-4H2,1-2H3,(H,8,9,10);/q;+1/p-1/t7-;/m0./s1
InChIKeyDMQNEIBWSOUJOU-FJXQXJEOSA-M
XLogP-2.34
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-2.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azanium pentan-3-yl sulfate
CID 141001545
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium [(4R)-octan-4-yl] sulfate
CID 101368575
sodium nonacosan-15-yl sulfate
CID 175684938
sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
sodium 1,1-dihydroxytridecan-2-yl sulfate
CID 177313755
sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate
CID 101020285
1,1,1,2,2-pentafluoropentan-3-yl sulfate
CID 154047276
azanium propan-2-yl sulfate
CID 87164881
potassium octan-2-yl sulfate
CID 101286744
azanium dodecan-2-yl sulfate
CID 141333110

Frequently Asked Questions

What is the IUPAC name of sodium [(3S)-hept-4-yn-3-yl] sulfate?
The IUPAC name of sodium [(3S)-hept-4-yn-3-yl] sulfate (CID 135075296) is sodium [(3S)-hept-4-yn-3-yl] sulfate.
What is the SMILES notation for sodium [(3S)-hept-4-yn-3-yl] sulfate?
The canonical SMILES for sodium [(3S)-hept-4-yn-3-yl] sulfate is CCC#C[C@H](CC)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(3S)-hept-4-yn-3-yl] sulfate?
The InChIKey is DMQNEIBWSOUJOU-FJXQXJEOSA-M. The full InChI is InChI=1S/C7H12O4S.Na/c1-3-5-6-7(4-2)11-12(8,9)10;/h7H,3-4H2,1-2H3,(H,8,9,10);/q;+1/p-1/t7-;/m0./s1.
What are the key properties of sodium [(3S)-hept-4-yn-3-yl] sulfate?
sodium [(3S)-hept-4-yn-3-yl] sulfate has a molecular weight of 214.22 g/mol, XLogP of -2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(3S)-hept-4-yn-3-yl] sulfate is sourced from PubChem (CID 135075296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).