trihydroxymethyl 2,3,4,5,6-pentamethylbenzenesulfonate

C12H18O6S — CID 22906994

IUPACtrihydroxymethyl 2,3,4,5,6-pentamethylbenzenesulfonate
SMILESCc1c(C)c(C)c(S(=O)(=O)OC(O)(O)O)c(C)c1C
InChIInChI=1S/C12H18O6S/c1-6-7(2)9(4)11(10(5)8(6)3)19(16,17)18-12(13,14)15/h13-15H,1-5H3
InChIKeyRCQSEBNEMLRPSA-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.52
Rot. Bonds3

About trihydroxymethyl 2,3,4,5,6-pentamethylbenzenesulfonate

trihydroxymethyl 2,3,4,5,6-pentamethylbenzenesulfonate (PubChem CID 22906994) has the molecular formula C12H18O6S and a molecular weight of 290.34 g/mol. Its IUPAC name is trihydroxymethyl 2,3,4,5,6-pentamethylbenzenesulfonate.

Molecular Properties

Compound Nametrihydroxymethyl 2,3,4,5,6-pentamethylbenzenesulfonate
PubChem CID22906994
Molecular FormulaC12H18O6S
Molecular Weight290.34 g/mol
Exact Mass290.08
IUPAC Nametrihydroxymethyl 2,3,4,5,6-pentamethylbenzenesulfonate
SMILESCc1c(C)c(C)c(S(=O)(=O)OC(O)(O)O)c(C)c1C
InChIInChI=1S/C12H18O6S/c1-6-7(2)9(4)11(10(5)8(6)3)19(16,17)18-12(13,14)15/h13-15H,1-5H3
InChIKeyRCQSEBNEMLRPSA-UHFFFAOYSA-N
XLogP0.52
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trihydroxymethyl 2,3,4,5,6-pentamethylbenzenesulfonate?
The IUPAC name of trihydroxymethyl 2,3,4,5,6-pentamethylbenzenesulfonate (CID 22906994) is trihydroxymethyl 2,3,4,5,6-pentamethylbenzenesulfonate.
What is the SMILES notation for trihydroxymethyl 2,3,4,5,6-pentamethylbenzenesulfonate?
The canonical SMILES for trihydroxymethyl 2,3,4,5,6-pentamethylbenzenesulfonate is Cc1c(C)c(C)c(S(=O)(=O)OC(O)(O)O)c(C)c1C.
What is the InChIKey of trihydroxymethyl 2,3,4,5,6-pentamethylbenzenesulfonate?
The InChIKey is RCQSEBNEMLRPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6S/c1-6-7(2)9(4)11(10(5)8(6)3)19(16,17)18-12(13,14)15/h13-15H,1-5H3.
What are the key properties of trihydroxymethyl 2,3,4,5,6-pentamethylbenzenesulfonate?
trihydroxymethyl 2,3,4,5,6-pentamethylbenzenesulfonate has a molecular weight of 290.34 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxymethyl 2,3,4,5,6-pentamethylbenzenesulfonate is sourced from PubChem (CID 22906994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).