2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid

C14H8ClF2NO6S — CID 25331541

IUPAC2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1Cl
InChIInChI=1S/C14H8ClF2NO6S/c15-10-3-2-8(6-9(10)13(19)20)25(21,22)18-7-1-4-11-12(5-7)24-14(16,17)23-11/h1-6,18H,(H,19,20)
InChIKeyHQRPZOARWUNUHI-UHFFFAOYSA-N
MW391.74 g/mol
LogP3.16
Rot. Bonds4

About 2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid

2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid (PubChem CID 25331541) has the molecular formula C14H8ClF2NO6S and a molecular weight of 391.74 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid
PubChem CID25331541
Molecular FormulaC14H8ClF2NO6S
Molecular Weight391.74 g/mol
Exact Mass390.97
IUPAC Name2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1Cl
InChIInChI=1S/C14H8ClF2NO6S/c15-10-3-2-8(6-9(10)13(19)20)25(21,22)18-7-1-4-11-12(5-7)24-14(16,17)23-11/h1-6,18H,(H,19,20)
InChIKeyHQRPZOARWUNUHI-UHFFFAOYSA-N
XLogP3.16
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenyl]acetamide
CID 8841631
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 8841643
2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzenesulfonamide
CID 8841662
2-chloro-5-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 51118457
methyl 2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenoxy]acetate
CID 47062781
2-chloro-5-(methylsulfamoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26757457
2-chloro-5-[[4-(4-methoxyanilino)phenyl]sulfamoyl]benzoic acid
CID 58937137
2-chloro-5-[(5-fluoro-3-pyridinyl)sulfonylamino]benzoic acid
CID 56828322
2-chloro-5-(dimethylaminosulfamoyl)benzoic acid
CID 83004774
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoro-5-sulfamoylbenzamide
CID 47013774
2-chloro-5-(sulfoamino)benzoic acid
CID 169095231

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid (CID 25331541) is 2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid is O=C(O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid?
The InChIKey is HQRPZOARWUNUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF2NO6S/c15-10-3-2-8(6-9(10)13(19)20)25(21,22)18-7-1-4-11-12(5-7)24-14(16,17)23-11/h1-6,18H,(H,19,20).
What are the key properties of 2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid?
2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid has a molecular weight of 391.74 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 25331541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).