(3-hexyl-2-sulfophenyl) carbonate

C13H17O6S- — CID 86746533

IUPAC(3-hexyl-2-sulfophenyl) carbonate
SMILESCCCCCCc1cccc(OC(=O)[O-])c1S(=O)(=O)O
InChIInChI=1S/C13H18O6S/c1-2-3-4-5-7-10-8-6-9-11(19-13(14)15)12(10)20(16,17)18/h6,8-9H,2-5,7H2,1H3,(H,14,15)(H,16,17,18)/p-1
InChIKeyIGLOZSOCNWTJFS-UHFFFAOYSA-M
MW301.34 g/mol
LogP1.78
Rot. Bonds7

About (3-hexyl-2-sulfophenyl) carbonate

(3-hexyl-2-sulfophenyl) carbonate (PubChem CID 86746533) has the molecular formula C13H17O6S- and a molecular weight of 301.34 g/mol. Its IUPAC name is (3-hexyl-2-sulfophenyl) carbonate.

Molecular Properties

Compound Name(3-hexyl-2-sulfophenyl) carbonate
PubChem CID86746533
Molecular FormulaC13H17O6S-
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name(3-hexyl-2-sulfophenyl) carbonate
SMILESCCCCCCc1cccc(OC(=O)[O-])c1S(=O)(=O)O
InChIInChI=1S/C13H18O6S/c1-2-3-4-5-7-10-8-6-9-11(19-13(14)15)12(10)20(16,17)18/h6,8-9H,2-5,7H2,1H3,(H,14,15)(H,16,17,18)/p-1
InChIKeyIGLOZSOCNWTJFS-UHFFFAOYSA-M
XLogP1.78
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-(3-octyl-2-sulfophenoxy)phenolate
CID 101293888
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
3-octylbenzene-1,2-disulfonic acid
CID 18944592
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
2-dodecyl-6-hydroxybenzenesulfonic acid
CID 23044763
potassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate
CID 101297110
2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid
CID 101296002
calcium;2-(2-hydroxyphenoxy)-6-octylbenzenesulfonic acid;2-octyl-6-(2-oxidophenoxy)benzenesulfonate
CID 101293948
2,6-di(nonyl)naphthalene-1,5-disulfonic acid
CID 57358299
2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295102
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
2-hydroxy-3-octadecylbenzenesulfonic acid
CID 20563300

Frequently Asked Questions

What is the IUPAC name of (3-hexyl-2-sulfophenyl) carbonate?
The IUPAC name of (3-hexyl-2-sulfophenyl) carbonate (CID 86746533) is (3-hexyl-2-sulfophenyl) carbonate.
What is the SMILES notation for (3-hexyl-2-sulfophenyl) carbonate?
The canonical SMILES for (3-hexyl-2-sulfophenyl) carbonate is CCCCCCc1cccc(OC(=O)[O-])c1S(=O)(=O)O.
What is the InChIKey of (3-hexyl-2-sulfophenyl) carbonate?
The InChIKey is IGLOZSOCNWTJFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O6S/c1-2-3-4-5-7-10-8-6-9-11(19-13(14)15)12(10)20(16,17)18/h6,8-9H,2-5,7H2,1H3,(H,14,15)(H,16,17,18)/p-1.
What are the key properties of (3-hexyl-2-sulfophenyl) carbonate?
(3-hexyl-2-sulfophenyl) carbonate has a molecular weight of 301.34 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexyl-2-sulfophenyl) carbonate is sourced from PubChem (CID 86746533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).