(1,1-dioxothian-2-yl)-(4-fluoronaphthalen-1-yl)methanol

C16H17FO3S — CID 104521198

IUPAC(1,1-dioxothian-2-yl)-(4-fluoronaphthalen-1-yl)methanol
SMILESO=S1(=O)CCCCC1C(O)c1ccc(F)c2ccccc12
InChIInChI=1S/C16H17FO3S/c17-14-9-8-13(11-5-1-2-6-12(11)14)16(18)15-7-3-4-10-21(15,19)20/h1-2,5-6,8-9,15-16,18H,3-4,7,10H2
InChIKeyKQLOBAUMASAMAH-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.98
Rot. Bonds2

About (1,1-dioxothian-2-yl)-(4-fluoronaphthalen-1-yl)methanol

(1,1-dioxothian-2-yl)-(4-fluoronaphthalen-1-yl)methanol (PubChem CID 104521198) has the molecular formula C16H17FO3S and a molecular weight of 308.37 g/mol. Its IUPAC name is (1,1-dioxothian-2-yl)-(4-fluoronaphthalen-1-yl)methanol.

Molecular Properties

Compound Name(1,1-dioxothian-2-yl)-(4-fluoronaphthalen-1-yl)methanol
PubChem CID104521198
Molecular FormulaC16H17FO3S
Molecular Weight308.37 g/mol
Exact Mass308.09
IUPAC Name(1,1-dioxothian-2-yl)-(4-fluoronaphthalen-1-yl)methanol
SMILESO=S1(=O)CCCCC1C(O)c1ccc(F)c2ccccc12
InChIInChI=1S/C16H17FO3S/c17-14-9-8-13(11-5-1-2-6-12(11)14)16(18)15-7-3-4-10-21(15,19)20/h1-2,5-6,8-9,15-16,18H,3-4,7,10H2
InChIKeyKQLOBAUMASAMAH-UHFFFAOYSA-N
XLogP2.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-2-yl)-(4-fluoronaphthalen-1-yl)methanol?
The IUPAC name of (1,1-dioxothian-2-yl)-(4-fluoronaphthalen-1-yl)methanol (CID 104521198) is (1,1-dioxothian-2-yl)-(4-fluoronaphthalen-1-yl)methanol.
What is the SMILES notation for (1,1-dioxothian-2-yl)-(4-fluoronaphthalen-1-yl)methanol?
The canonical SMILES for (1,1-dioxothian-2-yl)-(4-fluoronaphthalen-1-yl)methanol is O=S1(=O)CCCCC1C(O)c1ccc(F)c2ccccc12.
What is the InChIKey of (1,1-dioxothian-2-yl)-(4-fluoronaphthalen-1-yl)methanol?
The InChIKey is KQLOBAUMASAMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO3S/c17-14-9-8-13(11-5-1-2-6-12(11)14)16(18)15-7-3-4-10-21(15,19)20/h1-2,5-6,8-9,15-16,18H,3-4,7,10H2.
What are the key properties of (1,1-dioxothian-2-yl)-(4-fluoronaphthalen-1-yl)methanol?
(1,1-dioxothian-2-yl)-(4-fluoronaphthalen-1-yl)methanol has a molecular weight of 308.37 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-2-yl)-(4-fluoronaphthalen-1-yl)methanol is sourced from PubChem (CID 104521198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).