[2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid

C12H18O18S6 — CID 71368160

IUPAC[2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid
SMILESO=S(=O)(O)Cc1c(CS(=O)(=O)O)c(CS(=O)(=O)O)c(CS(=O)(=O)O)c(CS(=O)(=O)O)c1CS(=O)(=O)O
InChIInChI=1S/C12H18O18S6/c13-31(14,15)1-7-8(2-32(16,17)18)10(4-34(22,23)24)12(6-36(28,29)30)11(5-35(25,26)27)9(7)3-33(19,20)21/h1-6H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyZJUBXXYXDHFVGL-UHFFFAOYSA-N
MW642.66 g/mol
LogP-1.99
Rot. Bonds12

About [2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid

[2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid (PubChem CID 71368160) has the molecular formula C12H18O18S6 and a molecular weight of 642.66 g/mol. Its IUPAC name is [2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid
PubChem CID71368160
Molecular FormulaC12H18O18S6
Molecular Weight642.66 g/mol
Exact Mass641.88
IUPAC Name[2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid
SMILESO=S(=O)(O)Cc1c(CS(=O)(=O)O)c(CS(=O)(=O)O)c(CS(=O)(=O)O)c(CS(=O)(=O)O)c1CS(=O)(=O)O
InChIInChI=1S/C12H18O18S6/c13-31(14,15)1-7-8(2-32(16,17)18)10(4-34(22,23)24)12(6-36(28,29)30)11(5-35(25,26)27)9(7)3-33(19,20)21/h1-6H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyZJUBXXYXDHFVGL-UHFFFAOYSA-N
XLogP-1.99
TPSA326.22 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 5-1.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid
CID 167660292
[6-(sulfomethyl)-2-pyridinyl]methanesulfonic acid
CID 118861855
phenylmethanesulfonic acid;phosphane
CID 173374603
alumane;phenylmethanesulfonic acid
CID 174435213
(3-bromo-2-chloro-6-fluorophenyl)methanesulfonic acid
CID 87086597
hydroxymethanesulfonic acid
CID 6411
hydroxymethanesulfonic acid
CID 162227916
(2,4-difluorophenyl)methanesulfonic acid
CID 87155472
(2-hydroxy-6-methylphenyl)methanesulfonic acid;octane
CID 174514147
(2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid
CID 20562308
[2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid
CID 139891634
CID 157318838
CID 157318838

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid?
The IUPAC name of [2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid (CID 71368160) is [2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid.
What is the SMILES notation for [2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid?
The canonical SMILES for [2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid is O=S(=O)(O)Cc1c(CS(=O)(=O)O)c(CS(=O)(=O)O)c(CS(=O)(=O)O)c(CS(=O)(=O)O)c1CS(=O)(=O)O.
What is the InChIKey of [2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid?
The InChIKey is ZJUBXXYXDHFVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O18S6/c13-31(14,15)1-7-8(2-32(16,17)18)10(4-34(22,23)24)12(6-36(28,29)30)11(5-35(25,26)27)9(7)3-33(19,20)21/h1-6H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30).
What are the key properties of [2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid?
[2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid has a molecular weight of 642.66 g/mol, XLogP of -1.99, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid is sourced from PubChem (CID 71368160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).