4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride

C12H16FNO5S — CID 171883365

IUPAC4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
SMILESCC(=O)NCCC(O)C(O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C12H16FNO5S/c1-8(15)14-7-6-11(16)12(17)9-2-4-10(5-3-9)20(13,18)19/h2-5,11-12,16-17H,6-7H2,1H3,(H,14,15)
InChIKeyCHBHSWGAXZLXLE-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.27
Rot. Bonds6

About 4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride

4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride (PubChem CID 171883365) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
PubChem CID171883365
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Name4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
SMILESCC(=O)NCCC(O)C(O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C12H16FNO5S/c1-8(15)14-7-6-11(16)12(17)9-2-4-10(5-3-9)20(13,18)19/h2-5,11-12,16-17H,6-7H2,1H3,(H,14,15)
InChIKeyCHBHSWGAXZLXLE-UHFFFAOYSA-N
XLogP0.27
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-ethylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882600
4-(4-acetamido-1,2-dihydroxybutyl)-N-methylbenzamide
CID 171883542
N-[3,4-dihydroxy-4-[4-(2-methylpropyl)phenyl]butyl]acetamide
CID 171883301
N-[3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butyl]acetamide
CID 171882991
4-(4-fluorosulfonylphenyl)-3,4-dihydroxybutanoic acid
CID 171877991
4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride
CID 171860298
N-[4-(6-amino-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882499
N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882893
4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
CID 171879781
N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882789
N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882590
N-[3,4-dihydroxy-4-(6-methoxy-3-pyridinyl)butyl]acetamide
CID 171882826

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride?
The IUPAC name of 4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride (CID 171883365) is 4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride?
The canonical SMILES for 4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride is CC(=O)NCCC(O)C(O)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride?
The InChIKey is CHBHSWGAXZLXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-8(15)14-7-6-11(16)12(17)9-2-4-10(5-3-9)20(13,18)19/h2-5,11-12,16-17H,6-7H2,1H3,(H,14,15).
What are the key properties of 4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride?
4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride has a molecular weight of 305.33 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride is sourced from PubChem (CID 171883365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).