(2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate

C8H9Cl3N2O3S — CID 174629808

IUPAC(2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1c(Cl)nc(Cl)nc1Cl
InChIInChI=1S/C8H9Cl3N2O3S/c1-2-3-4-17(14,15)16-5-6(9)12-8(11)13-7(5)10/h2-4H2,1H3
InChIKeyMTEASLYOSQRTLB-UHFFFAOYSA-N
MW319.60 g/mol
LogP2.95
Rot. Bonds5

About (2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate

(2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate (PubChem CID 174629808) has the molecular formula C8H9Cl3N2O3S and a molecular weight of 319.60 g/mol. Its IUPAC name is (2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate.

Molecular Properties

Compound Name(2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate
PubChem CID174629808
Molecular FormulaC8H9Cl3N2O3S
Molecular Weight319.60 g/mol
Exact Mass317.94
IUPAC Name(2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1c(Cl)nc(Cl)nc1Cl
InChIInChI=1S/C8H9Cl3N2O3S/c1-2-3-4-17(14,15)16-5-6(9)12-8(11)13-7(5)10/h2-4H2,1H3
InChIKeyMTEASLYOSQRTLB-UHFFFAOYSA-N
XLogP2.95
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.60
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2,4-dichloro-6-(propan-2-ylamino)pyrimidin-5-yl] propane-1-sulfonate
CID 175174385
(3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate
CID 91506032
(2-chloro-6-nitrophenyl) butane-1-sulfonate
CID 54565215
[2-amino-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] butane-1-sulfonate
CID 123875990
(4-methylphenyl) decane-1-sulfonate
CID 87380183
phenyl dodecane-1-sulfonate;titanium
CID 174899934
naphthalen-1-yl pentane-1-sulfonate;neodymium
CID 174595330
naphthalen-1-yl pentadecane-1-sulfonate
CID 87678108
propyl butane-1-sulfonate
CID 12843900
[ethyl(dimethyl)silyl] butane-1-sulfonate
CID 91419069
calcium;fluoro butane-1-sulfonate;hydride
CID 175424220
thiophen-3-yl pentane-1-sulfonate
CID 57118386

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate?
The IUPAC name of (2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate (CID 174629808) is (2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate.
What is the SMILES notation for (2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate?
The canonical SMILES for (2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate is CCCCS(=O)(=O)Oc1c(Cl)nc(Cl)nc1Cl.
What is the InChIKey of (2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate?
The InChIKey is MTEASLYOSQRTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl3N2O3S/c1-2-3-4-17(14,15)16-5-6(9)12-8(11)13-7(5)10/h2-4H2,1H3.
What are the key properties of (2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate?
(2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate has a molecular weight of 319.60 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate is sourced from PubChem (CID 174629808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).