2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

C18H17FO4S — CID 66651542

IUPAC2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESO=C(O)CC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C18H17FO4S/c19-14-5-2-6-15(11-14)24(22,23)16-7-8-17-12(9-16)3-1-4-13(17)10-18(20)21/h2,5-9,11,13H,1,3-4,10H2,(H,20,21)
InChIKeyGNDKBKQKEJZRNO-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.55
Rot. Bonds4

About 2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (PubChem CID 66651542) has the molecular formula C18H17FO4S and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
PubChem CID66651542
Molecular FormulaC18H17FO4S
Molecular Weight348.40 g/mol
Exact Mass348.08
IUPAC Name2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESO=C(O)CC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C18H17FO4S/c19-14-5-2-6-15(11-14)24(22,23)16-7-8-17-12(9-16)3-1-4-13(17)10-18(20)21/h2,5-9,11,13H,1,3-4,10H2,(H,20,21)
InChIKeyGNDKBKQKEJZRNO-UHFFFAOYSA-N
XLogP3.55
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (CID 66651542) is 2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is O=C(O)CC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.
What is the InChIKey of 2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The InChIKey is GNDKBKQKEJZRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO4S/c19-14-5-2-6-15(11-14)24(22,23)16-7-8-17-12(9-16)3-1-4-13(17)10-18(20)21/h2,5-9,11,13H,1,3-4,10H2,(H,20,21).
What are the key properties of 2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid has a molecular weight of 348.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 66651542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).