disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate

C18H20Na2O8S2 — CID 171775493

IUPACdisodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate
SMILESCc1c(C(=O)O)ccc(S(=O)(=O)[O-])c1C.Cc1ccc(S(=O)(=O)[O-])c(C)c1C.[Na+].[Na+]
InChIInChI=1S/C9H10O5S.C9H12O3S.2Na/c1-5-6(2)8(15(12,13)14)4-3-7(5)9(10)11;1-6-4-5-9(13(10,11)12)8(3)7(6)2;;/h3-4H,1-2H3,(H,10,11)(H,12,13,14);4-5H,1-3H3,(H,10,11,12);;/q;;2*+1/p-2
InChIKeyCVNAETIUBVGRCD-UHFFFAOYSA-L
MW474.46 g/mol
LogP-3.57
Rot. Bonds3

About disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate

disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate (PubChem CID 171775493) has the molecular formula C18H20Na2O8S2 and a molecular weight of 474.46 g/mol. Its IUPAC name is disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate.

Molecular Properties

Compound Namedisodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate
PubChem CID171775493
Molecular FormulaC18H20Na2O8S2
Molecular Weight474.46 g/mol
Exact Mass474.04
IUPAC Namedisodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate
SMILESCc1c(C(=O)O)ccc(S(=O)(=O)[O-])c1C.Cc1ccc(S(=O)(=O)[O-])c(C)c1C.[Na+].[Na+]
InChIInChI=1S/C9H10O5S.C9H12O3S.2Na/c1-5-6(2)8(15(12,13)14)4-3-7(5)9(10)11;1-6-4-5-9(13(10,11)12)8(3)7(6)2;;/h3-4H,1-2H3,(H,10,11)(H,12,13,14);4-5H,1-3H3,(H,10,11,12);;/q;;2*+1/p-2
InChIKeyCVNAETIUBVGRCD-UHFFFAOYSA-L
XLogP-3.57
TPSA151.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 5-3.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate
CID 141027076
2,3-dimethylterephthalic acid
CID 158313107
4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid
CID 19871379
bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate
CID 159165480
3-ethylsulfonyl-2,4-dimethylbenzoic acid
CID 125468614
disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate
CID 118522856
CID 6366018
CID 6366018
pyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate
CID 87356908
2,3,4-trimethylbenzamide;hydrochloride
CID 67157686
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
1-(2,3,4-trimethylphenyl)ethanone
CID 590291
2-fluoro-3,4-dimethylbenzoic acid
CID 58240541

Frequently Asked Questions

What is the IUPAC name of disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate?
The IUPAC name of disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate (CID 171775493) is disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate.
What is the SMILES notation for disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate?
The canonical SMILES for disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate is Cc1c(C(=O)O)ccc(S(=O)(=O)[O-])c1C.Cc1ccc(S(=O)(=O)[O-])c(C)c1C.[Na+].[Na+].
What is the InChIKey of disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate?
The InChIKey is CVNAETIUBVGRCD-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H10O5S.C9H12O3S.2Na/c1-5-6(2)8(15(12,13)14)4-3-7(5)9(10)11;1-6-4-5-9(13(10,11)12)8(3)7(6)2;;/h3-4H,1-2H3,(H,10,11)(H,12,13,14);4-5H,1-3H3,(H,10,11,12);;/q;;2*+1/p-2.
What are the key properties of disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate?
disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate has a molecular weight of 474.46 g/mol, XLogP of -3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate is sourced from PubChem (CID 171775493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).