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

C9H5F2NO3S — CID 134640397

IUPAC3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid
SMILESN#Cc1cc(C(=O)O)cc(S)c1OC(F)F
InChIInChI=1S/C9H5F2NO3S/c10-9(11)15-7-5(3-12)1-4(8(13)14)2-6(7)16/h1-2,9,16H,(H,13,14)
InChIKeyGTWOQLFYGKCAJP-UHFFFAOYSA-N
MW245.21 g/mol
LogP2.15
Rot. Bonds3

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

3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid (PubChem CID 134640397) has the molecular formula C9H5F2NO3S and a molecular weight of 245.21 g/mol. Its IUPAC name is 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid.

Molecular Properties

Compound Name3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid
PubChem CID134640397
Molecular FormulaC9H5F2NO3S
Molecular Weight245.21 g/mol
Exact Mass245.00
IUPAC Name3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid
SMILESN#Cc1cc(C(=O)O)cc(S)c1OC(F)F
InChIInChI=1S/C9H5F2NO3S/c10-9(11)15-7-5(3-12)1-4(8(13)14)2-6(7)16/h1-2,9,16H,(H,13,14)
InChIKeyGTWOQLFYGKCAJP-UHFFFAOYSA-N
XLogP2.15
TPSA70.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid
CID 134626533
3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride
CID 131264632
5-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022693
4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid
CID 142320411
3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid
CID 135742933
methyl 3-cyano-5-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134647942
3-cyano-4,5-difluorobenzoic acid
CID 105440371
4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid
CID 118799492
6-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022817
2-[3-(chloromethyl)-5-cyano-4-(difluoromethoxy)phenyl]acetic acid
CID 134626534
2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid
CID 134640446
3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid
CID 134651982

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid?
The IUPAC name of 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid (CID 134640397) is 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid.
What is the SMILES notation for 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid?
The canonical SMILES for 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid is N#Cc1cc(C(=O)O)cc(S)c1OC(F)F.
What is the InChIKey of 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid?
The InChIKey is GTWOQLFYGKCAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO3S/c10-9(11)15-7-5(3-12)1-4(8(13)14)2-6(7)16/h1-2,9,16H,(H,13,14).
What are the key properties of 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid?
3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid has a molecular weight of 245.21 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid is sourced from PubChem (CID 134640397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).