(3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate

C10H12Cl2O4S — CID 91506032

IUPAC(3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C10H12Cl2O4S/c1-2-3-4-17(14,15)16-7-5-8(11)10(13)9(12)6-7/h5-6,13H,2-4H2,1H3
InChIKeyIIOHXELCMIXPDT-UHFFFAOYSA-N
MW299.18 g/mol
LogP3.21
Rot. Bonds5

About (3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate

(3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate (PubChem CID 91506032) has the molecular formula C10H12Cl2O4S and a molecular weight of 299.18 g/mol. Its IUPAC name is (3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate.

Molecular Properties

Compound Name(3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate
PubChem CID91506032
Molecular FormulaC10H12Cl2O4S
Molecular Weight299.18 g/mol
Exact Mass297.98
IUPAC Name(3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C10H12Cl2O4S/c1-2-3-4-17(14,15)16-7-5-8(11)10(13)9(12)6-7/h5-6,13H,2-4H2,1H3
InChIKeyIIOHXELCMIXPDT-UHFFFAOYSA-N
XLogP3.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate
CID 101326896
(2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate
CID 174629808
[3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate
CID 10951922
[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
(2-chloro-6-nitrophenyl) butane-1-sulfonate
CID 54565215
thiophen-3-yl pentane-1-sulfonate
CID 57118386
[3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate
CID 101019941
[4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate
CID 54398091
propyl butane-1-sulfonate
CID 12843900
hydroxymethyl heptane-1-sulfonate
CID 174685391

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate?
The IUPAC name of (3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate (CID 91506032) is (3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate.
What is the SMILES notation for (3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate?
The canonical SMILES for (3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate is CCCCS(=O)(=O)Oc1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of (3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate?
The InChIKey is IIOHXELCMIXPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O4S/c1-2-3-4-17(14,15)16-7-5-8(11)10(13)9(12)6-7/h5-6,13H,2-4H2,1H3.
What are the key properties of (3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate?
(3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate has a molecular weight of 299.18 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate is sourced from PubChem (CID 91506032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).