4-methyl-5-sulfinobenzene-1,3-disulfonic acid

C7H8O8S3 — CID 23591716

IUPAC4-methyl-5-sulfinobenzene-1,3-disulfonic acid
SMILESCc1c(S(=O)O)cc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C7H8O8S3/c1-4-6(16(8)9)2-5(17(10,11)12)3-7(4)18(13,14)15/h2-3H,1H3,(H,8,9)(H,10,11,12)(H,13,14,15)
InChIKeyYZWRQOWXSFJTGD-UHFFFAOYSA-N
MW316.33 g/mol
LogP0.07
Rot. Bonds3

About 4-methyl-5-sulfinobenzene-1,3-disulfonic acid

4-methyl-5-sulfinobenzene-1,3-disulfonic acid (PubChem CID 23591716) has the molecular formula C7H8O8S3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-methyl-5-sulfinobenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-methyl-5-sulfinobenzene-1,3-disulfonic acid
PubChem CID23591716
Molecular FormulaC7H8O8S3
Molecular Weight316.33 g/mol
Exact Mass315.94
IUPAC Name4-methyl-5-sulfinobenzene-1,3-disulfonic acid
SMILESCc1c(S(=O)O)cc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C7H8O8S3/c1-4-6(16(8)9)2-5(17(10,11)12)3-7(4)18(13,14)15/h2-3H,1H3,(H,8,9)(H,10,11,12)(H,13,14,15)
InChIKeyYZWRQOWXSFJTGD-UHFFFAOYSA-N
XLogP0.07
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4,5-disulfinobenzenesulfonic acid;uranium
CID 23591718
2,3,3-trimethyl-7-sulfinoindole-5-sulfonic acid
CID 134350795
2-iodylbenzene-1,3,5-trisulfonic acid
CID 23357595
3,4,5-trimethylnaphthalene-2,7-disulfonic acid
CID 123315642
CID 131880702
CID 131880702
5-methyl-4-(methylamino)benzene-1,3-disulfonic acid
CID 123727868
3,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174647356
3,5-diethyl-4-methylbenzenesulfonic acid
CID 59753207
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258
3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid
CID 139977765
4-amino-2,3,5-trimethylbenzenesulfonic acid
CID 23146132
sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
CID 172995228

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-sulfinobenzene-1,3-disulfonic acid?
The IUPAC name of 4-methyl-5-sulfinobenzene-1,3-disulfonic acid (CID 23591716) is 4-methyl-5-sulfinobenzene-1,3-disulfonic acid.
What is the SMILES notation for 4-methyl-5-sulfinobenzene-1,3-disulfonic acid?
The canonical SMILES for 4-methyl-5-sulfinobenzene-1,3-disulfonic acid is Cc1c(S(=O)O)cc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-methyl-5-sulfinobenzene-1,3-disulfonic acid?
The InChIKey is YZWRQOWXSFJTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O8S3/c1-4-6(16(8)9)2-5(17(10,11)12)3-7(4)18(13,14)15/h2-3H,1H3,(H,8,9)(H,10,11,12)(H,13,14,15).
What are the key properties of 4-methyl-5-sulfinobenzene-1,3-disulfonic acid?
4-methyl-5-sulfinobenzene-1,3-disulfonic acid has a molecular weight of 316.33 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-sulfinobenzene-1,3-disulfonic acid is sourced from PubChem (CID 23591716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).