benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)

C27H30O12S3 — CID 175309354

IUPACbenzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)
SMILESCc1ccccc1S(=O)(=O)O.Cc1ccccc1S(=O)(=O)O.Cc1ccccc1S(=O)(=O)O.Oc1cccc(O)c1O
InChIInChI=1S/3C7H8O3S.C6H6O3/c3*1-6-4-2-3-5-7(6)11(8,9)10;7-4-2-1-3-5(8)6(4)9/h3*2-5H,1H3,(H,8,9,10);1-3,7-9H
InChIKeyYEEZLMAXBPXRTF-UHFFFAOYSA-N
MW642.73 g/mol
LogP4.53
Rot. Bonds3

About benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)

benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid) (PubChem CID 175309354) has the molecular formula C27H30O12S3 and a molecular weight of 642.73 g/mol. Its IUPAC name is benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid).

Molecular Properties

Compound Namebenzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)
PubChem CID175309354
Molecular FormulaC27H30O12S3
Molecular Weight642.73 g/mol
Exact Mass642.09
IUPAC Namebenzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)
SMILESCc1ccccc1S(=O)(=O)O.Cc1ccccc1S(=O)(=O)O.Cc1ccccc1S(=O)(=O)O.Oc1cccc(O)c1O
InChIInChI=1S/3C7H8O3S.C6H6O3/c3*1-6-4-2-3-5-7(6)11(8,9)10;7-4-2-1-3-5(8)6(4)9/h3*2-5H,1H3,(H,8,9,10);1-3,7-9H
InChIKeyYEEZLMAXBPXRTF-UHFFFAOYSA-N
XLogP4.53
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.73
LogP ≤ 54.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylbenzenesulfonic acid
CID 6925
ethane;2-methylbenzenesulfonic acid
CID 54049338
2-methylbenzenesulfonic acid;nickel
CID 174250296
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
2-methylbenzenesulfonic acid;sulfur trioxide
CID 158380582
2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride
CID 173034750
acetic acid;2-methylbenzenesulfonic acid
CID 87469588
acetonitrile;2-methylbenzenesulfonic acid;hydrate
CID 174793165
2-methylbenzenesulfonic acid;oxalonitrile;sulfane
CID 174812849
2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
ethane;2-methylbenzenesulfonic acid;prop-1-ene
CID 144520468
benzene-1,2,3-triol;1,2-xylene
CID 175355365

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)?
The IUPAC name of benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid) (CID 175309354) is benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid).
What is the SMILES notation for benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)?
The canonical SMILES for benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid) is Cc1ccccc1S(=O)(=O)O.Cc1ccccc1S(=O)(=O)O.Cc1ccccc1S(=O)(=O)O.Oc1cccc(O)c1O.
What is the InChIKey of benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)?
The InChIKey is YEEZLMAXBPXRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H8O3S.C6H6O3/c3*1-6-4-2-3-5-7(6)11(8,9)10;7-4-2-1-3-5(8)6(4)9/h3*2-5H,1H3,(H,8,9,10);1-3,7-9H.
What are the key properties of benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)?
benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid) has a molecular weight of 642.73 g/mol, XLogP of 4.53, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid) is sourced from PubChem (CID 175309354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).