sodium (2-methylsulfanyl-1,3-benzoxazol-5-yl)methanesulfonate

C9H8NNaO4S2 — CID 177123889

IUPACsodium (2-methylsulfanyl-1,3-benzoxazol-5-yl)methanesulfonate
SMILESCSc1nc2cc(CS(=O)(=O)[O-])ccc2o1.[Na+]
InChIInChI=1S/C9H9NO4S2.Na/c1-15-9-10-7-4-6(5-16(11,12)13)2-3-8(7)14-9;/h2-4H,5H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyPODBQILKJCLPQF-UHFFFAOYSA-M
MW281.29 g/mol
LogP-1.40
Rot. Bonds3

About sodium (2-methylsulfanyl-1,3-benzoxazol-5-yl)methanesulfonate

sodium (2-methylsulfanyl-1,3-benzoxazol-5-yl)methanesulfonate (PubChem CID 177123889) has the molecular formula C9H8NNaO4S2 and a molecular weight of 281.29 g/mol. Its IUPAC name is sodium (2-methylsulfanyl-1,3-benzoxazol-5-yl)methanesulfonate.

Molecular Properties

Compound Namesodium (2-methylsulfanyl-1,3-benzoxazol-5-yl)methanesulfonate
PubChem CID177123889
Molecular FormulaC9H8NNaO4S2
Molecular Weight281.29 g/mol
Exact Mass280.98
IUPAC Namesodium (2-methylsulfanyl-1,3-benzoxazol-5-yl)methanesulfonate
SMILESCSc1nc2cc(CS(=O)(=O)[O-])ccc2o1.[Na+]
InChIInChI=1S/C9H9NO4S2.Na/c1-15-9-10-7-4-6(5-16(11,12)13)2-3-8(7)14-9;/h2-4H,5H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyPODBQILKJCLPQF-UHFFFAOYSA-M
XLogP-1.40
TPSA83.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile
CID 118826284
2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde
CID 119012652
2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile
CID 118848980
2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 118820889
iodomethane;2-methylsulfanyl-1,3-benzoxazole
CID 69051605
2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 9322655
5-ethyl-1,3-benzoxazole-2-sulfonyl chloride
CID 131279795
2-(2-ethyl-1,3-benzoxazol-5-yl)acetate
CID 6986797
2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile
CID 118993763
6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole
CID 22495791
2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 9322671
2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid
CID 116927069

Frequently Asked Questions

What is the IUPAC name of sodium (2-methylsulfanyl-1,3-benzoxazol-5-yl)methanesulfonate?
The IUPAC name of sodium (2-methylsulfanyl-1,3-benzoxazol-5-yl)methanesulfonate (CID 177123889) is sodium (2-methylsulfanyl-1,3-benzoxazol-5-yl)methanesulfonate.
What is the SMILES notation for sodium (2-methylsulfanyl-1,3-benzoxazol-5-yl)methanesulfonate?
The canonical SMILES for sodium (2-methylsulfanyl-1,3-benzoxazol-5-yl)methanesulfonate is CSc1nc2cc(CS(=O)(=O)[O-])ccc2o1.[Na+].
What is the InChIKey of sodium (2-methylsulfanyl-1,3-benzoxazol-5-yl)methanesulfonate?
The InChIKey is PODBQILKJCLPQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9NO4S2.Na/c1-15-9-10-7-4-6(5-16(11,12)13)2-3-8(7)14-9;/h2-4H,5H2,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium (2-methylsulfanyl-1,3-benzoxazol-5-yl)methanesulfonate?
sodium (2-methylsulfanyl-1,3-benzoxazol-5-yl)methanesulfonate has a molecular weight of 281.29 g/mol, XLogP of -1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-methylsulfanyl-1,3-benzoxazol-5-yl)methanesulfonate is sourced from PubChem (CID 177123889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).