(4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate

C17H16ClNO6S2 — CID 43038591

IUPAC(4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H16ClNO6S2/c18-13-3-5-15(6-4-13)25-17(20)12-1-7-16(8-2-12)27(23,24)19-14-9-10-26(21,22)11-14/h1-8,14,19H,9-11H2
InChIKeyDEYDBHMJNMMPRP-UHFFFAOYSA-N
MW429.90 g/mol
LogP2.02
Rot. Bonds5

About (4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate

(4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate (PubChem CID 43038591) has the molecular formula C17H16ClNO6S2 and a molecular weight of 429.90 g/mol. Its IUPAC name is (4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
PubChem CID43038591
Molecular FormulaC17H16ClNO6S2
Molecular Weight429.90 g/mol
Exact Mass429.01
IUPAC Name(4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H16ClNO6S2/c18-13-3-5-15(6-4-13)25-17(20)12-1-7-16(8-2-12)27(23,24)19-14-9-10-26(21,22)11-14/h1-8,14,19H,9-11H2
InChIKeyDEYDBHMJNMMPRP-UHFFFAOYSA-N
XLogP2.02
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
CID 25035168
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
CID 2858778
4-(cyclopropylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 109058398
N-cyclopentyl-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 109059272
N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 2407943
2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
CID 42902905
N-[2-chloro-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]acetamide
CID 2810894
N-(benzhydrylideneamino)-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 43036891
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 42954274
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-4-[[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]benzamide
CID 26001300
4-[[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26003595
(4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate
CID 16566374

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate?
The IUPAC name of (4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate (CID 43038591) is (4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for (4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate?
The canonical SMILES for (4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate is O=C(Oc1ccc(Cl)cc1)c1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate?
The InChIKey is DEYDBHMJNMMPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO6S2/c18-13-3-5-15(6-4-13)25-17(20)12-1-7-16(8-2-12)27(23,24)19-14-9-10-26(21,22)11-14/h1-8,14,19H,9-11H2.
What are the key properties of (4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate?
(4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate has a molecular weight of 429.90 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 43038591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).