CID 6366018

C8H9AlO4S- — CID 6366018

IUPAC—
SMILESCc1c(O)ccc(S(=O)(=O)[O-])c1C.[Al]
InChIInChI=1S/C8H10O4S.Al/c1-5-6(2)8(13(10,11)12)4-3-7(5)9;/h3-4,9H,1-2H3,(H,10,11,12);/p-1
InChIKeyDTMVCTMNJOBYGD-UHFFFAOYSA-M
MW228.20 g/mol
LogP0.53
Rot. Bonds1

About CID 6366018

CID 6366018 (PubChem CID 6366018) has the molecular formula C8H9AlO4S- and a molecular weight of 228.20 g/mol.

Molecular Properties

Compound NameCID 6366018
PubChem CID6366018
Molecular FormulaC8H9AlO4S-
Molecular Weight228.20 g/mol
Exact Mass228.00
IUPAC Name—
SMILESCc1c(O)ccc(S(=O)(=O)[O-])c1C.[Al]
InChIInChI=1S/C8H10O4S.Al/c1-5-6(2)8(13(10,11)12)4-3-7(5)9;/h3-4,9H,1-2H3,(H,10,11,12);/p-1
InChIKeyDTMVCTMNJOBYGD-UHFFFAOYSA-M
XLogP0.53
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 3020229
disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate
CID 118522856
ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate
CID 141027076
silver 4-hydroxy-3-methylbenzenesulfonate
CID 174992481
2,3-dimethylbenzene-1,4-diol;hydrate
CID 172699169
disodium;2,3-dihydroxybenzene-1,4-disulfonate
CID 15046734
4-(3-hydroxy-5-methylphenyl)sulfonyl-2,3-dimethylphenol
CID 101301912
disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate
CID 171775493
4-(2-hydroxy-4,6-dimethylphenyl)sulfonyl-2,3-dimethylphenol
CID 101302006
2,5-dihydroxybenzenesulfonate
CID 3625248
2-methyl-3-methylsulfonylbenzene-1,4-diol
CID 130033370
azanium 2,4-dihydroxybenzenesulfonate
CID 6453214

Frequently Asked Questions

What is the IUPAC name of CID 6366018?
The IUPAC name of CID 6366018 (CID 6366018) is not available.
What is the SMILES notation for CID 6366018?
The canonical SMILES for CID 6366018 is Cc1c(O)ccc(S(=O)(=O)[O-])c1C.[Al].
What is the InChIKey of CID 6366018?
The InChIKey is DTMVCTMNJOBYGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O4S.Al/c1-5-6(2)8(13(10,11)12)4-3-7(5)9;/h3-4,9H,1-2H3,(H,10,11,12);/p-1.
What are the key properties of CID 6366018?
CID 6366018 has a molecular weight of 228.20 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6366018 is sourced from PubChem (CID 6366018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).