(4-butylphenyl)-methylidenesulfanium;methyl sulfate

C12H18O4S2 — CID 6453775

IUPAC(4-butylphenyl)-methylidenesulfanium;methyl sulfate
SMILESC=[S+]c1ccc(CCCC)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C11H15S.CH4O4S/c1-3-4-5-10-6-8-11(12-2)9-7-10;1-5-6(2,3)4/h6-9H,2-5H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGYXKDYSQSSQLJH-UHFFFAOYSA-M
MW290.41 g/mol
LogP2.00
Rot. Bonds5

About (4-butylphenyl)-methylidenesulfanium;methyl sulfate

(4-butylphenyl)-methylidenesulfanium;methyl sulfate (PubChem CID 6453775) has the molecular formula C12H18O4S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (4-butylphenyl)-methylidenesulfanium;methyl sulfate.

Molecular Properties

Compound Name(4-butylphenyl)-methylidenesulfanium;methyl sulfate
PubChem CID6453775
Molecular FormulaC12H18O4S2
Molecular Weight290.41 g/mol
Exact Mass290.06
IUPAC Name(4-butylphenyl)-methylidenesulfanium;methyl sulfate
SMILESC=[S+]c1ccc(CCCC)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C11H15S.CH4O4S/c1-3-4-5-10-6-8-11(12-2)9-7-10;1-5-6(2,3)4/h6-9H,2-5H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGYXKDYSQSSQLJH-UHFFFAOYSA-M
XLogP2.00
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-butylphenyl) sulfate
CID 59815367
potassium 4-pentylbenzenesulfonate
CID 23687480
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
potassium 2-(4-nonylphenoxy)ethyl sulfate
CID 21361875
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
azanium 4-tridecylbenzenesulfonate
CID 22833410
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)-methylidenesulfanium;methyl sulfate?
The IUPAC name of (4-butylphenyl)-methylidenesulfanium;methyl sulfate (CID 6453775) is (4-butylphenyl)-methylidenesulfanium;methyl sulfate.
What is the SMILES notation for (4-butylphenyl)-methylidenesulfanium;methyl sulfate?
The canonical SMILES for (4-butylphenyl)-methylidenesulfanium;methyl sulfate is C=[S+]c1ccc(CCCC)cc1.COS(=O)(=O)[O-].
What is the InChIKey of (4-butylphenyl)-methylidenesulfanium;methyl sulfate?
The InChIKey is GYXKDYSQSSQLJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15S.CH4O4S/c1-3-4-5-10-6-8-11(12-2)9-7-10;1-5-6(2,3)4/h6-9H,2-5H2,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of (4-butylphenyl)-methylidenesulfanium;methyl sulfate?
(4-butylphenyl)-methylidenesulfanium;methyl sulfate has a molecular weight of 290.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)-methylidenesulfanium;methyl sulfate is sourced from PubChem (CID 6453775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).