sodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene

C9H9NaO5S2 — CID 23700973

IUPACsodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene
SMILESCOc1ccc(C(=O)CSS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H10O5S2.Na/c1-14-8-4-2-7(3-5-8)9(10)6-15-16(11,12)13;/h2-5H,6H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyKUYPBHUUTZDEFH-UHFFFAOYSA-M
MW284.29 g/mol
LogP-1.92
Rot. Bonds5

About sodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene

sodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene (PubChem CID 23700973) has the molecular formula C9H9NaO5S2 and a molecular weight of 284.29 g/mol. Its IUPAC name is sodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene.

Molecular Properties

Compound Namesodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene
PubChem CID23700973
Molecular FormulaC9H9NaO5S2
Molecular Weight284.29 g/mol
Exact Mass283.98
IUPAC Namesodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene
SMILESCOc1ccc(C(=O)CSS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H10O5S2.Na/c1-14-8-4-2-7(3-5-8)9(10)6-15-16(11,12)13;/h2-5H,6H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyKUYPBHUUTZDEFH-UHFFFAOYSA-M
XLogP-1.92
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-1.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-dimethyl-λ4-selanyl]ethanone
CID 21357126
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
1-(4-methoxyphenyl)-2-(trifluoromethylsulfonyl)ethanone
CID 10085154
1-(4-methoxyphenyl)-2-pentylsulfanylethanone
CID 107752497
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone
CID 11827123
2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
CID 66136822
N-[2-(4-methoxyphenyl)-2-oxoethyl]ethanesulfonamide
CID 58597503
N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-methylbenzenesulfonamide
CID 22778694
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952

Frequently Asked Questions

What is the IUPAC name of sodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene?
The IUPAC name of sodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene (CID 23700973) is sodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene.
What is the SMILES notation for sodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene?
The canonical SMILES for sodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene is COc1ccc(C(=O)CSS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene?
The InChIKey is KUYPBHUUTZDEFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O5S2.Na/c1-14-8-4-2-7(3-5-8)9(10)6-15-16(11,12)13;/h2-5H,6H2,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene?
sodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene has a molecular weight of 284.29 g/mol, XLogP of -1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methoxy-4-(2-sulfonatosulfanylacetyl)benzene is sourced from PubChem (CID 23700973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).