N-[(4-hydroxyoxan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide

C13H16F3NO4S — CID 90534175

IUPACN-[(4-hydroxyoxan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1(O)CCOCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO4S/c14-13(15,16)10-1-3-11(4-2-10)22(19,20)17-9-12(18)5-7-21-8-6-12/h1-4,17-18H,5-9H2
InChIKeyREJOHTPCKYPVHF-UHFFFAOYSA-N
MW339.34 g/mol
LogP1.53
Rot. Bonds4

About N-[(4-hydroxyoxan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[(4-hydroxyoxan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 90534175) has the molecular formula C13H16F3NO4S and a molecular weight of 339.34 g/mol. Its IUPAC name is N-[(4-hydroxyoxan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-hydroxyoxan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID90534175
Molecular FormulaC13H16F3NO4S
Molecular Weight339.34 g/mol
Exact Mass339.08
IUPAC NameN-[(4-hydroxyoxan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1(O)CCOCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO4S/c14-13(15,16)10-1-3-11(4-2-10)22(19,20)17-9-12(18)5-7-21-8-6-12/h1-4,17-18H,5-9H2
InChIKeyREJOHTPCKYPVHF-UHFFFAOYSA-N
XLogP1.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 90534175) is N-[(4-hydroxyoxan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(4-hydroxyoxan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(4-hydroxyoxan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC1(O)CCOCC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(4-hydroxyoxan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is REJOHTPCKYPVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4S/c14-13(15,16)10-1-3-11(4-2-10)22(19,20)17-9-12(18)5-7-21-8-6-12/h1-4,17-18H,5-9H2.
What are the key properties of N-[(4-hydroxyoxan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[(4-hydroxyoxan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 339.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyoxan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90534175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).