3-fluoro-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide

C10H14FNO3S2 — CID 66102640

IUPAC3-fluoro-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide
SMILESCC(CO)CSc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C10H14FNO3S2/c1-7(5-13)6-16-10-3-2-8(4-9(10)11)17(12,14)15/h2-4,7,13H,5-6H2,1H3,(H2,12,14,15)
InChIKeyNCXKELVPSDRPEM-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.19
Rot. Bonds5

About 3-fluoro-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide

3-fluoro-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide (PubChem CID 66102640) has the molecular formula C10H14FNO3S2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide
PubChem CID66102640
Molecular FormulaC10H14FNO3S2
Molecular Weight279.36 g/mol
Exact Mass279.04
IUPAC Name3-fluoro-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide
SMILESCC(CO)CSc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C10H14FNO3S2/c1-7(5-13)6-16-10-3-2-8(4-9(10)11)17(12,14)15/h2-4,7,13H,5-6H2,1H3,(H2,12,14,15)
InChIKeyNCXKELVPSDRPEM-UHFFFAOYSA-N
XLogP1.19
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide?
The IUPAC name of 3-fluoro-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide (CID 66102640) is 3-fluoro-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide is CC(CO)CSc1ccc(S(N)(=O)=O)cc1F.
What is the InChIKey of 3-fluoro-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide?
The InChIKey is NCXKELVPSDRPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO3S2/c1-7(5-13)6-16-10-3-2-8(4-9(10)11)17(12,14)15/h2-4,7,13H,5-6H2,1H3,(H2,12,14,15).
What are the key properties of 3-fluoro-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide?
3-fluoro-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide has a molecular weight of 279.36 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide is sourced from PubChem (CID 66102640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).