[(E)-1-sulfonatooxytetracos-6-en-4-yl] sulfate

C24H46O8S2-2 — CID 21488201

IUPAC[(E)-1-sulfonatooxytetracos-6-en-4-yl] sulfate
SMILESCCCCCCCCCCCCCCCCC/C=C/CC(CCCOS(=O)(=O)[O-])OS(=O)(=O)[O-]
InChIInChI=1S/C24H48O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(32-34(28,29)30)22-20-23-31-33(25,26)27/h18-19,24H,2-17,20-23H2,1H3,(H,25,26,27)(H,28,29,30)/p-2/b19-18+
InChIKeyUOLKXABPBMSBDY-VHEBQXMUSA-L
MW526.76 g/mol
LogP6.30
Rot. Bonds25

About [(E)-1-sulfonatooxytetracos-6-en-4-yl] sulfate

[(E)-1-sulfonatooxytetracos-6-en-4-yl] sulfate (PubChem CID 21488201) has the molecular formula C24H46O8S2-2 and a molecular weight of 526.76 g/mol. Its IUPAC name is [(E)-1-sulfonatooxytetracos-6-en-4-yl] sulfate.

Molecular Properties

Compound Name[(E)-1-sulfonatooxytetracos-6-en-4-yl] sulfate
PubChem CID21488201
Molecular FormulaC24H46O8S2-2
Molecular Weight526.76 g/mol
Exact Mass526.26
IUPAC Name[(E)-1-sulfonatooxytetracos-6-en-4-yl] sulfate
SMILESCCCCCCCCCCCCCCCCC/C=C/CC(CCCOS(=O)(=O)[O-])OS(=O)(=O)[O-]
InChIInChI=1S/C24H48O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(32-34(28,29)30)22-20-23-31-33(25,26)27/h18-19,24H,2-17,20-23H2,1H3,(H,25,26,27)(H,28,29,30)/p-2/b19-18+
InChIKeyUOLKXABPBMSBDY-VHEBQXMUSA-L
XLogP6.30
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium [(Z)-dec-3-enyl] sulfate
CID 102352098
disodium;20-sulfonatooxyicosan-5-yl sulfate
CID 23426304
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonacosan-15-yl sulfate
CID 175684938
sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
sodium 4-methyldodecyl sulfate
CID 58340697
(E,12R)-12-sulfooxyoctadec-9-enoic acid
CID 6540476
zinc octyl sulfate
CID 139716471
disodium bis(hexadecyl sulfate)
CID 10394875
potassium decyl sulfate
CID 23673657
dodecyl sulfate;gadolinium(3+)
CID 102378284

Frequently Asked Questions

What is the IUPAC name of [(E)-1-sulfonatooxytetracos-6-en-4-yl] sulfate?
The IUPAC name of [(E)-1-sulfonatooxytetracos-6-en-4-yl] sulfate (CID 21488201) is [(E)-1-sulfonatooxytetracos-6-en-4-yl] sulfate.
What is the SMILES notation for [(E)-1-sulfonatooxytetracos-6-en-4-yl] sulfate?
The canonical SMILES for [(E)-1-sulfonatooxytetracos-6-en-4-yl] sulfate is CCCCCCCCCCCCCCCCC/C=C/CC(CCCOS(=O)(=O)[O-])OS(=O)(=O)[O-].
What is the InChIKey of [(E)-1-sulfonatooxytetracos-6-en-4-yl] sulfate?
The InChIKey is UOLKXABPBMSBDY-VHEBQXMUSA-L. The full InChI is InChI=1S/C24H48O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(32-34(28,29)30)22-20-23-31-33(25,26)27/h18-19,24H,2-17,20-23H2,1H3,(H,25,26,27)(H,28,29,30)/p-2/b19-18+.
What are the key properties of [(E)-1-sulfonatooxytetracos-6-en-4-yl] sulfate?
[(E)-1-sulfonatooxytetracos-6-en-4-yl] sulfate has a molecular weight of 526.76 g/mol, XLogP of 6.30, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-sulfonatooxytetracos-6-en-4-yl] sulfate is sourced from PubChem (CID 21488201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).