2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride

C6H4ClFN2O4S — CID 131358722

IUPAC2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride
SMILESNc1c(Cl)cc([N+](=O)[O-])cc1S(=O)(=O)F
InChIInChI=1S/C6H4ClFN2O4S/c7-4-1-3(10(11)12)2-5(6(4)9)15(8,13)14/h1-2H,9H2
InChIKeyJJTIEFPNQJVSSQ-UHFFFAOYSA-N
MW254.63 g/mol
LogP1.49
Rot. Bonds2

About 2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride

2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride (PubChem CID 131358722) has the molecular formula C6H4ClFN2O4S and a molecular weight of 254.63 g/mol. Its IUPAC name is 2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride.

Molecular Properties

Compound Name2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride
PubChem CID131358722
Molecular FormulaC6H4ClFN2O4S
Molecular Weight254.63 g/mol
Exact Mass253.96
IUPAC Name2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride
SMILESNc1c(Cl)cc([N+](=O)[O-])cc1S(=O)(=O)F
InChIInChI=1S/C6H4ClFN2O4S/c7-4-1-3(10(11)12)2-5(6(4)9)15(8,13)14/h1-2H,9H2
InChIKeyJJTIEFPNQJVSSQ-UHFFFAOYSA-N
XLogP1.49
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.63
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-4-nitroaniline;molecular chlorine
CID 20849384
2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride
CID 158520022
3-chloro-4-[(1Z,3Z)-4-(2-chloro-4-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 98100861
2-amino-5-nitro-3-(trifluoromethyl)benzenesulfonic acid
CID 23216665
2-amino-3-methyl-5-nitrobenzenesulfonic acid
CID 20545453
2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969014
2-chloro-5-[(1Z,3Z)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 98068264
3-chloro-4-[(1Z,3Z,5E,7Z)-8-(2-chloro-4-nitrophenyl)octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride
CID 98545115
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
2-amino-3-chloro-N-methyl-5-nitrobenzamide
CID 107199890
3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene
CID 159546994

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride?
The IUPAC name of 2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride (CID 131358722) is 2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride.
What is the SMILES notation for 2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride?
The canonical SMILES for 2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride is Nc1c(Cl)cc([N+](=O)[O-])cc1S(=O)(=O)F.
What is the InChIKey of 2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride?
The InChIKey is JJTIEFPNQJVSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClFN2O4S/c7-4-1-3(10(11)12)2-5(6(4)9)15(8,13)14/h1-2H,9H2.
What are the key properties of 2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride?
2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride has a molecular weight of 254.63 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride is sourced from PubChem (CID 131358722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).