1-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid

C18H17FO3S — CID 54764228

IUPAC1-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccc(F)cc2-c2ccc(CO)cc2)CCC1
InChIInChI=1S/C18H17FO3S/c19-14-6-7-16(23-18(17(21)22)8-1-9-18)15(10-14)13-4-2-12(11-20)3-5-13/h2-7,10,20H,1,8-9,11H2,(H,21,22)
InChIKeyLVDXZEKDJGPTLW-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.08
Rot. Bonds5

About 1-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid

1-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid (PubChem CID 54764228) has the molecular formula C18H17FO3S and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid
PubChem CID54764228
Molecular FormulaC18H17FO3S
Molecular Weight332.40 g/mol
Exact Mass332.09
IUPAC Name1-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccc(F)cc2-c2ccc(CO)cc2)CCC1
InChIInChI=1S/C18H17FO3S/c19-14-6-7-16(23-18(17(21)22)8-1-9-18)15(10-14)13-4-2-12(11-20)3-5-13/h2-7,10,20H,1,8-9,11H2,(H,21,22)
InChIKeyLVDXZEKDJGPTLW-UHFFFAOYSA-N
XLogP4.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid (CID 54764228) is 1-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid is O=C(O)C1(Sc2ccc(F)cc2-c2ccc(CO)cc2)CCC1.
What is the InChIKey of 1-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is LVDXZEKDJGPTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO3S/c19-14-6-7-16(23-18(17(21)22)8-1-9-18)15(10-14)13-4-2-12(11-20)3-5-13/h2-7,10,20H,1,8-9,11H2,(H,21,22).
What are the key properties of 1-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid?
1-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 54764228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).