sodium;3-methylbenzenesulfonate;2-methyl-5-methylsulfonyl-1,3,4-thiadiazole

C11H13N2NaO5S3 — CID 157359081

IUPACsodium;3-methylbenzenesulfonate;2-methyl-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCc1cccc(S(=O)(=O)[O-])c1.Cc1nnc(S(C)(=O)=O)s1.[Na+]
InChIInChI=1S/C7H8O3S.C4H6N2O2S2.Na/c1-6-3-2-4-7(5-6)11(8,9)10;1-3-5-6-4(9-3)10(2,7)8;/h2-5H,1H3,(H,8,9,10);1-2H3;/q;;+1/p-1
InChIKeyBIKSACXDNQYEMQ-UHFFFAOYSA-M
MW372.43 g/mol
LogP-1.85
Rot. Bonds2

About sodium;3-methylbenzenesulfonate;2-methyl-5-methylsulfonyl-1,3,4-thiadiazole

sodium;3-methylbenzenesulfonate;2-methyl-5-methylsulfonyl-1,3,4-thiadiazole (PubChem CID 157359081) has the molecular formula C11H13N2NaO5S3 and a molecular weight of 372.43 g/mol. Its IUPAC name is sodium;3-methylbenzenesulfonate;2-methyl-5-methylsulfonyl-1,3,4-thiadiazole.

Molecular Properties

Compound Namesodium;3-methylbenzenesulfonate;2-methyl-5-methylsulfonyl-1,3,4-thiadiazole
PubChem CID157359081
Molecular FormulaC11H13N2NaO5S3
Molecular Weight372.43 g/mol
Exact Mass371.99
IUPAC Namesodium;3-methylbenzenesulfonate;2-methyl-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCc1cccc(S(=O)(=O)[O-])c1.Cc1nnc(S(C)(=O)=O)s1.[Na+]
InChIInChI=1S/C7H8O3S.C4H6N2O2S2.Na/c1-6-3-2-4-7(5-6)11(8,9)10;1-3-5-6-4(9-3)10(2,7)8;/h2-5H,1H3,(H,8,9,10);1-2H3;/q;;+1/p-1
InChIKeyBIKSACXDNQYEMQ-UHFFFAOYSA-M
XLogP-1.85
TPSA117.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 5-1.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;3-methylbenzenesulfonate;2-methyl-5-methylsulfonyl-1,3,4-thiadiazole?
The IUPAC name of sodium;3-methylbenzenesulfonate;2-methyl-5-methylsulfonyl-1,3,4-thiadiazole (CID 157359081) is sodium;3-methylbenzenesulfonate;2-methyl-5-methylsulfonyl-1,3,4-thiadiazole.
What is the SMILES notation for sodium;3-methylbenzenesulfonate;2-methyl-5-methylsulfonyl-1,3,4-thiadiazole?
The canonical SMILES for sodium;3-methylbenzenesulfonate;2-methyl-5-methylsulfonyl-1,3,4-thiadiazole is Cc1cccc(S(=O)(=O)[O-])c1.Cc1nnc(S(C)(=O)=O)s1.[Na+].
What is the InChIKey of sodium;3-methylbenzenesulfonate;2-methyl-5-methylsulfonyl-1,3,4-thiadiazole?
The InChIKey is BIKSACXDNQYEMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C4H6N2O2S2.Na/c1-6-3-2-4-7(5-6)11(8,9)10;1-3-5-6-4(9-3)10(2,7)8;/h2-5H,1H3,(H,8,9,10);1-2H3;/q;;+1/p-1.
What are the key properties of sodium;3-methylbenzenesulfonate;2-methyl-5-methylsulfonyl-1,3,4-thiadiazole?
sodium;3-methylbenzenesulfonate;2-methyl-5-methylsulfonyl-1,3,4-thiadiazole has a molecular weight of 372.43 g/mol, XLogP of -1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-methylbenzenesulfonate;2-methyl-5-methylsulfonyl-1,3,4-thiadiazole is sourced from PubChem (CID 157359081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).