disodium;3-[(2-iodoacetyl)amino]-4-sulfinatooxybenzenesulfonate

C8H6INNa2O7S2 — CID 23514902

IUPACdisodium;3-[(2-iodoacetyl)amino]-4-sulfinatooxybenzenesulfonate
SMILESO=C(CI)Nc1cc(S(=O)(=O)[O-])ccc1OS(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H8INO7S2.2Na/c9-4-8(11)10-6-3-5(19(14,15)16)1-2-7(6)17-18(12)13;;/h1-3H,4H2,(H,10,11)(H,12,13)(H,14,15,16);;/q;2*+1/p-2
InChIKeyZDEPSYSTQZLVLM-UHFFFAOYSA-L
MW465.15 g/mol
LogP-5.85
Rot. Bonds5

About disodium;3-[(2-iodoacetyl)amino]-4-sulfinatooxybenzenesulfonate

disodium;3-[(2-iodoacetyl)amino]-4-sulfinatooxybenzenesulfonate (PubChem CID 23514902) has the molecular formula C8H6INNa2O7S2 and a molecular weight of 465.15 g/mol. Its IUPAC name is disodium;3-[(2-iodoacetyl)amino]-4-sulfinatooxybenzenesulfonate.

Molecular Properties

Compound Namedisodium;3-[(2-iodoacetyl)amino]-4-sulfinatooxybenzenesulfonate
PubChem CID23514902
Molecular FormulaC8H6INNa2O7S2
Molecular Weight465.15 g/mol
Exact Mass464.84
IUPAC Namedisodium;3-[(2-iodoacetyl)amino]-4-sulfinatooxybenzenesulfonate
SMILESO=C(CI)Nc1cc(S(=O)(=O)[O-])ccc1OS(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H8INO7S2.2Na/c9-4-8(11)10-6-3-5(19(14,15)16)1-2-7(6)17-18(12)13;;/h1-3H,4H2,(H,10,11)(H,12,13)(H,14,15,16);;/q;2*+1/p-2
InChIKeyZDEPSYSTQZLVLM-UHFFFAOYSA-L
XLogP-5.85
TPSA135.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.15
LogP ≤ 5-5.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxy-5-sulfinatooxybenzenesulfonate
CID 20650842
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-methylsulfanylacetamide
CID 17407665
2-[2-(2-methoxy-5-sulfamoylanilino)-2-oxoethyl]sulfanylacetic acid
CID 115575110
sodium 4-ethoxy-3-methylbenzenesulfonate
CID 112705045
N-(2-methoxy-5-sulfamoylphenyl)-2-(propan-2-ylamino)acetamide
CID 60842548
N-[2-methoxy-5-(2-methylpropylsulfamoyl)phenyl]propanamide
CID 27211549
N-[5-[[(2S)-butan-2-yl]sulfamoyl]-2-methoxyphenyl]propanamide
CID 27211758
3-acetamido-4-ethoxybenzenesulfonic acid
CID 82483875
tetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate
CID 15654213
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-ethoxyacetamide
CID 2947470
2-(2-aminoethoxy)-N-(2-methoxy-5-sulfamoylphenyl)acetamide
CID 79473829
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925

Frequently Asked Questions

What is the IUPAC name of disodium;3-[(2-iodoacetyl)amino]-4-sulfinatooxybenzenesulfonate?
The IUPAC name of disodium;3-[(2-iodoacetyl)amino]-4-sulfinatooxybenzenesulfonate (CID 23514902) is disodium;3-[(2-iodoacetyl)amino]-4-sulfinatooxybenzenesulfonate.
What is the SMILES notation for disodium;3-[(2-iodoacetyl)amino]-4-sulfinatooxybenzenesulfonate?
The canonical SMILES for disodium;3-[(2-iodoacetyl)amino]-4-sulfinatooxybenzenesulfonate is O=C(CI)Nc1cc(S(=O)(=O)[O-])ccc1OS(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-[(2-iodoacetyl)amino]-4-sulfinatooxybenzenesulfonate?
The InChIKey is ZDEPSYSTQZLVLM-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8INO7S2.2Na/c9-4-8(11)10-6-3-5(19(14,15)16)1-2-7(6)17-18(12)13;;/h1-3H,4H2,(H,10,11)(H,12,13)(H,14,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;3-[(2-iodoacetyl)amino]-4-sulfinatooxybenzenesulfonate?
disodium;3-[(2-iodoacetyl)amino]-4-sulfinatooxybenzenesulfonate has a molecular weight of 465.15 g/mol, XLogP of -5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[(2-iodoacetyl)amino]-4-sulfinatooxybenzenesulfonate is sourced from PubChem (CID 23514902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).