3-amino-4-methylsulfonylbenzenesulfonyl fluoride

C7H8FNO4S2 — CID 44725262

IUPAC3-amino-4-methylsulfonylbenzenesulfonyl fluoride
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)F)cc1N
InChIInChI=1S/C7H8FNO4S2/c1-14(10,11)7-3-2-5(4-6(7)9)15(8,12)13/h2-4H,9H2,1H3
InChIKeyBDGFBGWGHKRRCE-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.33
Rot. Bonds2

About 3-amino-4-methylsulfonylbenzenesulfonyl fluoride

3-amino-4-methylsulfonylbenzenesulfonyl fluoride (PubChem CID 44725262) has the molecular formula C7H8FNO4S2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-amino-4-methylsulfonylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name3-amino-4-methylsulfonylbenzenesulfonyl fluoride
PubChem CID44725262
Molecular FormulaC7H8FNO4S2
Molecular Weight253.28 g/mol
Exact Mass252.99
IUPAC Name3-amino-4-methylsulfonylbenzenesulfonyl fluoride
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)F)cc1N
InChIInChI=1S/C7H8FNO4S2/c1-14(10,11)7-3-2-5(4-6(7)9)15(8,12)13/h2-4H,9H2,1H3
InChIKeyBDGFBGWGHKRRCE-UHFFFAOYSA-N
XLogP0.33
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride
CID 165459599
3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 67169234
5-fluoro-2-methylsulfonylaniline
CID 22567345
4-methylsulfonylbenzene-1,3-diamine
CID 67023137
1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine
CID 56831943
5-bromo-2-methylsulfonylaniline;ethane
CID 145185380
4,6-bis(methylsulfonyl)benzene-1,3-diamine
CID 177497967
(3-amino-4-methylsulfonylphenyl)boronic acid
CID 119086618
2,4-diaminobenzenesulfonyl fluoride
CID 21409472
(1R)-1-(3-amino-4-methylsulfonylphenyl)ethanol
CID 124908033
1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine
CID 56831949
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylsulfonylbenzenesulfonyl fluoride?
The IUPAC name of 3-amino-4-methylsulfonylbenzenesulfonyl fluoride (CID 44725262) is 3-amino-4-methylsulfonylbenzenesulfonyl fluoride.
What is the SMILES notation for 3-amino-4-methylsulfonylbenzenesulfonyl fluoride?
The canonical SMILES for 3-amino-4-methylsulfonylbenzenesulfonyl fluoride is CS(=O)(=O)c1ccc(S(=O)(=O)F)cc1N.
What is the InChIKey of 3-amino-4-methylsulfonylbenzenesulfonyl fluoride?
The InChIKey is BDGFBGWGHKRRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO4S2/c1-14(10,11)7-3-2-5(4-6(7)9)15(8,12)13/h2-4H,9H2,1H3.
What are the key properties of 3-amino-4-methylsulfonylbenzenesulfonyl fluoride?
3-amino-4-methylsulfonylbenzenesulfonyl fluoride has a molecular weight of 253.28 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylsulfonylbenzenesulfonyl fluoride is sourced from PubChem (CID 44725262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).