(3-carboxy-4-fluorophenyl)-oxosulfanium

C7H4FO3S+ — CID 175352583

IUPAC(3-carboxy-4-fluorophenyl)-oxosulfanium
SMILESO=[S+]c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C7H3FO3S/c8-6-2-1-4(12-11)3-5(6)7(9)10/h1-3H/p+1
InChIKeyPYYCZJLNOWGMEB-UHFFFAOYSA-O
MW187.17 g/mol
LogP1.31
Rot. Bonds2

About (3-carboxy-4-fluorophenyl)-oxosulfanium

(3-carboxy-4-fluorophenyl)-oxosulfanium (PubChem CID 175352583) has the molecular formula C7H4FO3S+ and a molecular weight of 187.17 g/mol. Its IUPAC name is (3-carboxy-4-fluorophenyl)-oxosulfanium.

Molecular Properties

Compound Name(3-carboxy-4-fluorophenyl)-oxosulfanium
PubChem CID175352583
Molecular FormulaC7H4FO3S+
Molecular Weight187.17 g/mol
Exact Mass186.99
IUPAC Name(3-carboxy-4-fluorophenyl)-oxosulfanium
SMILESO=[S+]c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C7H3FO3S/c8-6-2-1-4(12-11)3-5(6)7(9)10/h1-3H/p+1
InChIKeyPYYCZJLNOWGMEB-UHFFFAOYSA-O
XLogP1.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
CID 115026901
5-(2-carboxyethylamino)-2-fluorobenzoic acid
CID 82539644
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
CID 63051204
2-fluoro-5-(2-hydroxyethyl)benzoic acid
CID 2774487
5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168594042
5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 168636677
5-(2-carboxy-1,2-dihydroxyethyl)-2-fluorobenzoic acid
CID 170824217
2-fluoro-5-pyrrolidin-1-ylbenzoic acid
CID 15372186
5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid
CID 114327952

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-4-fluorophenyl)-oxosulfanium?
The IUPAC name of (3-carboxy-4-fluorophenyl)-oxosulfanium (CID 175352583) is (3-carboxy-4-fluorophenyl)-oxosulfanium.
What is the SMILES notation for (3-carboxy-4-fluorophenyl)-oxosulfanium?
The canonical SMILES for (3-carboxy-4-fluorophenyl)-oxosulfanium is O=[S+]c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of (3-carboxy-4-fluorophenyl)-oxosulfanium?
The InChIKey is PYYCZJLNOWGMEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H3FO3S/c8-6-2-1-4(12-11)3-5(6)7(9)10/h1-3H/p+1.
What are the key properties of (3-carboxy-4-fluorophenyl)-oxosulfanium?
(3-carboxy-4-fluorophenyl)-oxosulfanium has a molecular weight of 187.17 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-4-fluorophenyl)-oxosulfanium is sourced from PubChem (CID 175352583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).