4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid

C8H7F2NO3S — CID 142320411

IUPAC4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid
SMILESNc1c(S)cc(C(=O)O)cc1OC(F)F
InChIInChI=1S/C8H7F2NO3S/c9-8(10)14-4-1-3(7(12)13)2-5(15)6(4)11/h1-2,8,15H,11H2,(H,12,13)
InChIKeyCXHSUZVQIKJWBF-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.86
Rot. Bonds3

About 4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid

4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid (PubChem CID 142320411) has the molecular formula C8H7F2NO3S and a molecular weight of 235.21 g/mol. Its IUPAC name is 4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid.

Molecular Properties

Compound Name4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid
PubChem CID142320411
Molecular FormulaC8H7F2NO3S
Molecular Weight235.21 g/mol
Exact Mass235.01
IUPAC Name4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid
SMILESNc1c(S)cc(C(=O)O)cc1OC(F)F
InChIInChI=1S/C8H7F2NO3S/c9-8(10)14-4-1-3(7(12)13)2-5(15)6(4)11/h1-2,8,15H,11H2,(H,12,13)
InChIKeyCXHSUZVQIKJWBF-UHFFFAOYSA-N
XLogP1.86
TPSA72.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-methoxy-5-sulfanylbenzoic acid
CID 23091979
methyl 3,4-diamino-5-(difluoromethoxy)benzoate
CID 171030762
3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid
CID 134640397
3-amino-5-(difluoromethoxy)benzoic acid
CID 167715901
5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile
CID 171028297
3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid
CID 171001530
4-bromo-3-(difluoromethoxy)benzoic acid;ethane
CID 144822907
4,5-diamino-2-(difluoromethoxy)benzoic acid
CID 67232291
4-(difluoromethoxy)-3-hydroxybenzoic acid
CID 59224129
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
4-(difluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 118821925
3-(difluoromethoxy)-4-methoxybenzamide
CID 47245743

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid?
The IUPAC name of 4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid (CID 142320411) is 4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid.
What is the SMILES notation for 4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid?
The canonical SMILES for 4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid is Nc1c(S)cc(C(=O)O)cc1OC(F)F.
What is the InChIKey of 4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid?
The InChIKey is CXHSUZVQIKJWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO3S/c9-8(10)14-4-1-3(7(12)13)2-5(15)6(4)11/h1-2,8,15H,11H2,(H,12,13).
What are the key properties of 4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid?
4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid has a molecular weight of 235.21 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid is sourced from PubChem (CID 142320411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).