3-[4-(benzenesulfonamido)-2-hydroxybenzoyl]oxy-2,4,6-triiodobenzenesulfonic acid

C19H12I3NO8S2 — CID 177131311

IUPAC3-[4-(benzenesulfonamido)-2-hydroxybenzoyl]oxy-2,4,6-triiodobenzenesulfonic acid
SMILESO=C(Oc1c(I)cc(I)c(S(=O)(=O)O)c1I)c1ccc(NS(=O)(=O)c2ccccc2)cc1O
InChIInChI=1S/C19H12I3NO8S2/c20-13-9-14(21)18(33(28,29)30)16(22)17(13)31-19(25)12-7-6-10(8-15(12)24)23-32(26,27)11-4-2-1-3-5-11/h1-9,23-24H,(H,28,29,30)
InChIKeyRQGGXXBBVNWMQR-UHFFFAOYSA-N
MW827.15 g/mol
LogP4.47
Rot. Bonds6

About 3-[4-(benzenesulfonamido)-2-hydroxybenzoyl]oxy-2,4,6-triiodobenzenesulfonic acid

3-[4-(benzenesulfonamido)-2-hydroxybenzoyl]oxy-2,4,6-triiodobenzenesulfonic acid (PubChem CID 177131311) has the molecular formula C19H12I3NO8S2 and a molecular weight of 827.15 g/mol. Its IUPAC name is 3-[4-(benzenesulfonamido)-2-hydroxybenzoyl]oxy-2,4,6-triiodobenzenesulfonic acid.

Molecular Properties

Compound Name3-[4-(benzenesulfonamido)-2-hydroxybenzoyl]oxy-2,4,6-triiodobenzenesulfonic acid
PubChem CID177131311
Molecular FormulaC19H12I3NO8S2
Molecular Weight827.15 g/mol
Exact Mass826.71
IUPAC Name3-[4-(benzenesulfonamido)-2-hydroxybenzoyl]oxy-2,4,6-triiodobenzenesulfonic acid
SMILESO=C(Oc1c(I)cc(I)c(S(=O)(=O)O)c1I)c1ccc(NS(=O)(=O)c2ccccc2)cc1O
InChIInChI=1S/C19H12I3NO8S2/c20-13-9-14(21)18(33(28,29)30)16(22)17(13)31-19(25)12-7-6-10(8-15(12)24)23-32(26,27)11-4-2-1-3-5-11/h1-9,23-24H,(H,28,29,30)
InChIKeyRQGGXXBBVNWMQR-UHFFFAOYSA-N
XLogP4.47
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500827.15
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-formyl-3-hydroxyphenyl)benzenesulfonamide
CID 819586
5-[[4-(benzenesulfonamido)phenyl]sulfamoyl]-2-hydroxybenzamide
CID 130406207
methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate
CID 71611200
2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid
CID 177131197
4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
4-[(3,5-dichlorophenyl)sulfonylamino]-2-hydroxybenzoic acid
CID 45330209
2-hydroxy-4-[[3-(4-hydroxyphenyl)phenyl]sulfonylamino]benzoic acid
CID 56595847
4-(benzenesulfonamido)-2-chloro-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 99942022
N-[4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]phenyl]benzenesulfonamide
CID 6366416
4-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylamino]-2-hydroxybenzoic acid
CID 56596202
2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid
CID 56596050
N-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide
CID 2956443

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonamido)-2-hydroxybenzoyl]oxy-2,4,6-triiodobenzenesulfonic acid?
The IUPAC name of 3-[4-(benzenesulfonamido)-2-hydroxybenzoyl]oxy-2,4,6-triiodobenzenesulfonic acid (CID 177131311) is 3-[4-(benzenesulfonamido)-2-hydroxybenzoyl]oxy-2,4,6-triiodobenzenesulfonic acid.
What is the SMILES notation for 3-[4-(benzenesulfonamido)-2-hydroxybenzoyl]oxy-2,4,6-triiodobenzenesulfonic acid?
The canonical SMILES for 3-[4-(benzenesulfonamido)-2-hydroxybenzoyl]oxy-2,4,6-triiodobenzenesulfonic acid is O=C(Oc1c(I)cc(I)c(S(=O)(=O)O)c1I)c1ccc(NS(=O)(=O)c2ccccc2)cc1O.
What is the InChIKey of 3-[4-(benzenesulfonamido)-2-hydroxybenzoyl]oxy-2,4,6-triiodobenzenesulfonic acid?
The InChIKey is RQGGXXBBVNWMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12I3NO8S2/c20-13-9-14(21)18(33(28,29)30)16(22)17(13)31-19(25)12-7-6-10(8-15(12)24)23-32(26,27)11-4-2-1-3-5-11/h1-9,23-24H,(H,28,29,30).
What are the key properties of 3-[4-(benzenesulfonamido)-2-hydroxybenzoyl]oxy-2,4,6-triiodobenzenesulfonic acid?
3-[4-(benzenesulfonamido)-2-hydroxybenzoyl]oxy-2,4,6-triiodobenzenesulfonic acid has a molecular weight of 827.15 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonamido)-2-hydroxybenzoyl]oxy-2,4,6-triiodobenzenesulfonic acid is sourced from PubChem (CID 177131311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).