5-amino-3H-2-benzofuran-1-one;3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)benzenesulfonamide;1-oxo-3H-2-benzofuran-5-sulfonamide;1-oxo-3H-2-benzofuran-5-sulfonyl chloride

C34H34ClN3O14S3 — CID 159453350

IUPAC5-amino-3H-2-benzofuran-1-one;3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)benzenesulfonamide;1-oxo-3H-2-benzofuran-5-sulfonamide;1-oxo-3H-2-benzofuran-5-sulfonyl chloride
SMILESCC(C)(O)c1ccc(S(N)(=O)=O)cc1CO.NS(=O)(=O)c1ccc2c(c1)COC2=O.Nc1ccc2c(c1)COC2=O.O=C1OCc2cc(S(=O)(=O)Cl)ccc21
InChIInChI=1S/C10H15NO4S.C8H5ClO4S.C8H7NO4S.C8H7NO2/c1-10(2,13)9-4-3-8(16(11,14)15)5-7(9)6-12;2*9-14(11,12)6-1-2-7-5(3-6)4-13-8(7)10;9-6-1-2-7-5(3-6)4-11-8(7)10/h3-5,12-13H,6H2,1-2H3,(H2,11,14,15);1-3H,4H2;1-3H,4H2,(H2,9,11,12);1-3H,4,9H2
InChIKeyLTQRTUXWKBIIQC-UHFFFAOYSA-N
MW840.31 g/mol
LogP2.28
Rot. Bonds5

About 5-amino-3H-2-benzofuran-1-one;3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)benzenesulfonamide;1-oxo-3H-2-benzofuran-5-sulfonamide;1-oxo-3H-2-benzofuran-5-sulfonyl chloride

5-amino-3H-2-benzofuran-1-one;3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)benzenesulfonamide;1-oxo-3H-2-benzofuran-5-sulfonamide;1-oxo-3H-2-benzofuran-5-sulfonyl chloride (PubChem CID 159453350) has the molecular formula C34H34ClN3O14S3 and a molecular weight of 840.31 g/mol. Its IUPAC name is 5-amino-3H-2-benzofuran-1-one;3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)benzenesulfonamide;1-oxo-3H-2-benzofuran-5-sulfonamide;1-oxo-3H-2-benzofuran-5-sulfonyl chloride.

Molecular Properties

Compound Name5-amino-3H-2-benzofuran-1-one;3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)benzenesulfonamide;1-oxo-3H-2-benzofuran-5-sulfonamide;1-oxo-3H-2-benzofuran-5-sulfonyl chloride
PubChem CID159453350
Molecular FormulaC34H34ClN3O14S3
Molecular Weight840.31 g/mol
Exact Mass839.09
IUPAC Name5-amino-3H-2-benzofuran-1-one;3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)benzenesulfonamide;1-oxo-3H-2-benzofuran-5-sulfonamide;1-oxo-3H-2-benzofuran-5-sulfonyl chloride
SMILESCC(C)(O)c1ccc(S(N)(=O)=O)cc1CO.NS(=O)(=O)c1ccc2c(c1)COC2=O.Nc1ccc2c(c1)COC2=O.O=C1OCc2cc(S(=O)(=O)Cl)ccc21
InChIInChI=1S/C10H15NO4S.C8H5ClO4S.C8H7NO4S.C8H7NO2/c1-10(2,13)9-4-3-8(16(11,14)15)5-7(9)6-12;2*9-14(11,12)6-1-2-7-5(3-6)4-13-8(7)10;9-6-1-2-7-5(3-6)4-11-8(7)10/h3-5,12-13H,6H2,1-2H3,(H2,11,14,15);1-3H,4H2;1-3H,4H2,(H2,9,11,12);1-3H,4,9H2
InChIKeyLTQRTUXWKBIIQC-UHFFFAOYSA-N
XLogP2.28
TPSA299.84 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.31
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3H-2-benzofuran-1-one;3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)benzenesulfonamide;1-oxo-3H-2-benzofuran-5-sulfonamide;1-oxo-3H-2-benzofuran-5-sulfonyl chloride?
The IUPAC name of 5-amino-3H-2-benzofuran-1-one;3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)benzenesulfonamide;1-oxo-3H-2-benzofuran-5-sulfonamide;1-oxo-3H-2-benzofuran-5-sulfonyl chloride (CID 159453350) is 5-amino-3H-2-benzofuran-1-one;3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)benzenesulfonamide;1-oxo-3H-2-benzofuran-5-sulfonamide;1-oxo-3H-2-benzofuran-5-sulfonyl chloride.
What is the SMILES notation for 5-amino-3H-2-benzofuran-1-one;3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)benzenesulfonamide;1-oxo-3H-2-benzofuran-5-sulfonamide;1-oxo-3H-2-benzofuran-5-sulfonyl chloride?
The canonical SMILES for 5-amino-3H-2-benzofuran-1-one;3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)benzenesulfonamide;1-oxo-3H-2-benzofuran-5-sulfonamide;1-oxo-3H-2-benzofuran-5-sulfonyl chloride is CC(C)(O)c1ccc(S(N)(=O)=O)cc1CO.NS(=O)(=O)c1ccc2c(c1)COC2=O.Nc1ccc2c(c1)COC2=O.O=C1OCc2cc(S(=O)(=O)Cl)ccc21.
What is the InChIKey of 5-amino-3H-2-benzofuran-1-one;3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)benzenesulfonamide;1-oxo-3H-2-benzofuran-5-sulfonamide;1-oxo-3H-2-benzofuran-5-sulfonyl chloride?
The InChIKey is LTQRTUXWKBIIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S.C8H5ClO4S.C8H7NO4S.C8H7NO2/c1-10(2,13)9-4-3-8(16(11,14)15)5-7(9)6-12;2*9-14(11,12)6-1-2-7-5(3-6)4-13-8(7)10;9-6-1-2-7-5(3-6)4-11-8(7)10/h3-5,12-13H,6H2,1-2H3,(H2,11,14,15);1-3H,4H2;1-3H,4H2,(H2,9,11,12);1-3H,4,9H2.
What are the key properties of 5-amino-3H-2-benzofuran-1-one;3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)benzenesulfonamide;1-oxo-3H-2-benzofuran-5-sulfonamide;1-oxo-3H-2-benzofuran-5-sulfonyl chloride?
5-amino-3H-2-benzofuran-1-one;3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)benzenesulfonamide;1-oxo-3H-2-benzofuran-5-sulfonamide;1-oxo-3H-2-benzofuran-5-sulfonyl chloride has a molecular weight of 840.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3H-2-benzofuran-1-one;3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)benzenesulfonamide;1-oxo-3H-2-benzofuran-5-sulfonamide;1-oxo-3H-2-benzofuran-5-sulfonyl chloride is sourced from PubChem (CID 159453350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).