sodium;4-(2-amino-1-iodo-2-oxoethyl)benzenesulfonic acid;hydride;hydrate

C8H11INNaO5S — CID 173272888

IUPACsodium;4-(2-amino-1-iodo-2-oxoethyl)benzenesulfonic acid;hydride;hydrate
SMILESNC(=O)C(I)c1ccc(S(=O)(=O)O)cc1.O.[H-].[Na+]
InChIInChI=1S/C8H8INO4S.Na.H2O.H/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14;;;/h1-4,7H,(H2,10,11)(H,12,13,14);;1H2;/q;+1;;-1
InChIKeyZECWPGWUVCOQRR-UHFFFAOYSA-N
MW383.14 g/mol
LogP-2.81
Rot. Bonds3

About sodium;4-(2-amino-1-iodo-2-oxoethyl)benzenesulfonic acid;hydride;hydrate

sodium;4-(2-amino-1-iodo-2-oxoethyl)benzenesulfonic acid;hydride;hydrate (PubChem CID 173272888) has the molecular formula C8H11INNaO5S and a molecular weight of 383.14 g/mol. Its IUPAC name is sodium;4-(2-amino-1-iodo-2-oxoethyl)benzenesulfonic acid;hydride;hydrate.

Molecular Properties

Compound Namesodium;4-(2-amino-1-iodo-2-oxoethyl)benzenesulfonic acid;hydride;hydrate
PubChem CID173272888
Molecular FormulaC8H11INNaO5S
Molecular Weight383.14 g/mol
Exact Mass382.93
IUPAC Namesodium;4-(2-amino-1-iodo-2-oxoethyl)benzenesulfonic acid;hydride;hydrate
SMILESNC(=O)C(I)c1ccc(S(=O)(=O)O)cc1.O.[H-].[Na+]
InChIInChI=1S/C8H8INO4S.Na.H2O.H/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14;;;/h1-4,7H,(H2,10,11)(H,12,13,14);;1H2;/q;+1;;-1
InChIKeyZECWPGWUVCOQRR-UHFFFAOYSA-N
XLogP-2.81
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.14
LogP ≤ 5-2.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-(4-sulfophenyl)acetic acid
CID 46885569
4-(4-sulfophenyl)benzenesulfonic acid;urea
CID 158180603
sodium;4-sulfophenolate;dihydrate
CID 131664379
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-(3-methylbutan-2-yl)benzenesulfonic acid
CID 89242305
sodium;4-diiodoarsanylbenzenesulfonic acid;hydride
CID 173128995
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
Sodium 4-sulfophenylurea
CID 87590877
indigane;4-iodobenzenesulfonic acid
CID 173230358
trihydroxy-(4-sulfophenyl)phosphanium
CID 23415206
4-aminobenzenesulfonic acid;copper
CID 174792931
sodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride
CID 173140998

Frequently Asked Questions

What is the IUPAC name of sodium;4-(2-amino-1-iodo-2-oxoethyl)benzenesulfonic acid;hydride;hydrate?
The IUPAC name of sodium;4-(2-amino-1-iodo-2-oxoethyl)benzenesulfonic acid;hydride;hydrate (CID 173272888) is sodium;4-(2-amino-1-iodo-2-oxoethyl)benzenesulfonic acid;hydride;hydrate.
What is the SMILES notation for sodium;4-(2-amino-1-iodo-2-oxoethyl)benzenesulfonic acid;hydride;hydrate?
The canonical SMILES for sodium;4-(2-amino-1-iodo-2-oxoethyl)benzenesulfonic acid;hydride;hydrate is NC(=O)C(I)c1ccc(S(=O)(=O)O)cc1.O.[H-].[Na+].
What is the InChIKey of sodium;4-(2-amino-1-iodo-2-oxoethyl)benzenesulfonic acid;hydride;hydrate?
The InChIKey is ZECWPGWUVCOQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8INO4S.Na.H2O.H/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14;;;/h1-4,7H,(H2,10,11)(H,12,13,14);;1H2;/q;+1;;-1.
What are the key properties of sodium;4-(2-amino-1-iodo-2-oxoethyl)benzenesulfonic acid;hydride;hydrate?
sodium;4-(2-amino-1-iodo-2-oxoethyl)benzenesulfonic acid;hydride;hydrate has a molecular weight of 383.14 g/mol, XLogP of -2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(2-amino-1-iodo-2-oxoethyl)benzenesulfonic acid;hydride;hydrate is sourced from PubChem (CID 173272888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).