(3-aminophenyl) 2-fluorobenzenesulfonate

C12H10FNO3S — CID 139996801

IUPAC(3-aminophenyl) 2-fluorobenzenesulfonate
SMILESNc1cccc(OS(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C12H10FNO3S/c13-11-6-1-2-7-12(11)18(15,16)17-10-5-3-4-9(14)8-10/h1-8H,14H2
InChIKeyIMLBNXOPMNFAJS-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.18
Rot. Bonds3

About (3-aminophenyl) 2-fluorobenzenesulfonate

(3-aminophenyl) 2-fluorobenzenesulfonate (PubChem CID 139996801) has the molecular formula C12H10FNO3S and a molecular weight of 267.28 g/mol. Its IUPAC name is (3-aminophenyl) 2-fluorobenzenesulfonate.

Molecular Properties

Compound Name(3-aminophenyl) 2-fluorobenzenesulfonate
PubChem CID139996801
Molecular FormulaC12H10FNO3S
Molecular Weight267.28 g/mol
Exact Mass267.04
IUPAC Name(3-aminophenyl) 2-fluorobenzenesulfonate
SMILESNc1cccc(OS(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C12H10FNO3S/c13-11-6-1-2-7-12(11)18(15,16)17-10-5-3-4-9(14)8-10/h1-8H,14H2
InChIKeyIMLBNXOPMNFAJS-UHFFFAOYSA-N
XLogP2.18
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate
CID 175468408
naphthalen-2-yl 2,3-difluorobenzenesulfonate
CID 52857029
(2,6-dimethylphenyl) 2-fluorobenzenesulfonate
CID 78786953
(3,4-difluorophenyl) 2-chlorobenzenesulfonate
CID 26943968
(3-aminophenyl) bromomethanesulfonate
CID 154200053
(1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate
CID 90538347
(2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate
CID 57201920
(3,4-difluorophenyl) 2-bromobenzenesulfonate
CID 26943973
(3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate
CID 134017316
1-fluoro-2-methoxybenzene;3-methoxyaniline
CID 174853611
(3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane
CID 174344556
3-[difluoro-(2-fluorophenyl)methoxy]aniline
CID 175208766

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl) 2-fluorobenzenesulfonate?
The IUPAC name of (3-aminophenyl) 2-fluorobenzenesulfonate (CID 139996801) is (3-aminophenyl) 2-fluorobenzenesulfonate.
What is the SMILES notation for (3-aminophenyl) 2-fluorobenzenesulfonate?
The canonical SMILES for (3-aminophenyl) 2-fluorobenzenesulfonate is Nc1cccc(OS(=O)(=O)c2ccccc2F)c1.
What is the InChIKey of (3-aminophenyl) 2-fluorobenzenesulfonate?
The InChIKey is IMLBNXOPMNFAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3S/c13-11-6-1-2-7-12(11)18(15,16)17-10-5-3-4-9(14)8-10/h1-8H,14H2.
What are the key properties of (3-aminophenyl) 2-fluorobenzenesulfonate?
(3-aminophenyl) 2-fluorobenzenesulfonate has a molecular weight of 267.28 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl) 2-fluorobenzenesulfonate is sourced from PubChem (CID 139996801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).