2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid

C12H10FNO3S — CID 114000883

IUPAC2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid
SMILESCc1occc1Sc1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C12H10FNO3S/c1-6-10(2-3-17-6)18-11-4-7(12(15)16)9(14)5-8(11)13/h2-5H,14H2,1H3,(H,15,16)
InChIKeyFYGSASVIXKJZQR-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.16
Rot. Bonds3

About 2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid

2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid (PubChem CID 114000883) has the molecular formula C12H10FNO3S and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid
PubChem CID114000883
Molecular FormulaC12H10FNO3S
Molecular Weight267.28 g/mol
Exact Mass267.04
IUPAC Name2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid
SMILESCc1occc1Sc1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C12H10FNO3S/c1-6-10(2-3-17-6)18-11-4-7(12(15)16)9(14)5-8(11)13/h2-5H,14H2,1H3,(H,15,16)
InChIKeyFYGSASVIXKJZQR-UHFFFAOYSA-N
XLogP3.16
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid (CID 114000883) is 2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid is Cc1occc1Sc1cc(C(=O)O)c(N)cc1F.
What is the InChIKey of 2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid?
The InChIKey is FYGSASVIXKJZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3S/c1-6-10(2-3-17-6)18-11-4-7(12(15)16)9(14)5-8(11)13/h2-5H,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid?
2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid has a molecular weight of 267.28 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-(2-methylfuran-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 114000883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).