sodium 2,3,4,5-tetrasulfopentyl sulfate

C5H11NaO16S5 — CID 175548894

IUPACsodium 2,3,4,5-tetrasulfopentyl sulfate
SMILESO=S(=O)(O)CC(C(C(COS(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.[Na+]
InChIInChI=1S/C5H12O16S5.Na/c6-22(7,8)2-4(24(12,13)14)5(25(15,16)17)3(23(9,10)11)1-21-26(18,19)20;/h3-5H,1-2H2,(H,6,7,8)(H,9,10,11)(H,12,13,14)(H,15,16,17)(H,18,19,20);/q;+1/p-1
InChIKeyPOKVTWHSCSBMKY-UHFFFAOYSA-M
MW510.45 g/mol
LogP-6.88
Rot. Bonds10

About sodium 2,3,4,5-tetrasulfopentyl sulfate

sodium 2,3,4,5-tetrasulfopentyl sulfate (PubChem CID 175548894) has the molecular formula C5H11NaO16S5 and a molecular weight of 510.45 g/mol. Its IUPAC name is sodium 2,3,4,5-tetrasulfopentyl sulfate.

Molecular Properties

Compound Namesodium 2,3,4,5-tetrasulfopentyl sulfate
PubChem CID175548894
Molecular FormulaC5H11NaO16S5
Molecular Weight510.45 g/mol
Exact Mass509.85
IUPAC Namesodium 2,3,4,5-tetrasulfopentyl sulfate
SMILESO=S(=O)(O)CC(C(C(COS(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.[Na+]
InChIInChI=1S/C5H12O16S5.Na/c6-22(7,8)2-4(24(12,13)14)5(25(15,16)17)3(23(9,10)11)1-21-26(18,19)20;/h3-5H,1-2H2,(H,6,7,8)(H,9,10,11)(H,12,13,14)(H,15,16,17)(H,18,19,20);/q;+1/p-1
InChIKeyPOKVTWHSCSBMKY-UHFFFAOYSA-M
XLogP-6.88
TPSA283.91 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 5-6.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

pentane-1,2,3,4-tetrasulfonic acid
CID 175548897
lithium 2-methylpropyl sulfate
CID 158872210
sodium hydroxymethyl sulfate
CID 23709001
sodium 2-tetradecyltricosyl sulfate
CID 101287685
sodium 2-hexadecyldocosyl sulfate
CID 101289268
sodium 2-heptylhexadecyl sulfate
CID 101287328
sodium 2-undecyloctadecyl sulfate
CID 101287546
sodium 2-nonylicosyl sulfate
CID 101287456
sodium 2-nonadecyldocosyl sulfate
CID 101289328
3-ethoxypropane-1,2-disulfonic acid
CID 58983781
magnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate)
CID 139033056
ethyl sulfate;tetramethylphosphanium
CID 161050866

Frequently Asked Questions

What is the IUPAC name of sodium 2,3,4,5-tetrasulfopentyl sulfate?
The IUPAC name of sodium 2,3,4,5-tetrasulfopentyl sulfate (CID 175548894) is sodium 2,3,4,5-tetrasulfopentyl sulfate.
What is the SMILES notation for sodium 2,3,4,5-tetrasulfopentyl sulfate?
The canonical SMILES for sodium 2,3,4,5-tetrasulfopentyl sulfate is O=S(=O)(O)CC(C(C(COS(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2,3,4,5-tetrasulfopentyl sulfate?
The InChIKey is POKVTWHSCSBMKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O16S5.Na/c6-22(7,8)2-4(24(12,13)14)5(25(15,16)17)3(23(9,10)11)1-21-26(18,19)20;/h3-5H,1-2H2,(H,6,7,8)(H,9,10,11)(H,12,13,14)(H,15,16,17)(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 2,3,4,5-tetrasulfopentyl sulfate?
sodium 2,3,4,5-tetrasulfopentyl sulfate has a molecular weight of 510.45 g/mol, XLogP of -6.88, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,4,5-tetrasulfopentyl sulfate is sourced from PubChem (CID 175548894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).