3-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)benzoic acid

C17H16O4S — CID 134149262

IUPAC3-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)C2CCc3ccccc3C2)c1
InChIInChI=1S/C17H16O4S/c18-17(19)14-6-3-7-15(11-14)22(20,21)16-9-8-12-4-1-2-5-13(12)10-16/h1-7,11,16H,8-10H2,(H,18,19)
InChIKeyNFNPNOYGNGMUCX-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.72
Rot. Bonds3

About 3-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)benzoic acid

3-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)benzoic acid (PubChem CID 134149262) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)benzoic acid
PubChem CID134149262
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name3-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)C2CCc3ccccc3C2)c1
InChIInChI=1S/C17H16O4S/c18-17(19)14-6-3-7-15(11-14)22(20,21)16-9-8-12-4-1-2-5-13(12)10-16/h1-7,11,16H,8-10H2,(H,18,19)
InChIKeyNFNPNOYGNGMUCX-UHFFFAOYSA-N
XLogP2.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)benzoic acid?
The IUPAC name of 3-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)benzoic acid (CID 134149262) is 3-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)benzoic acid.
What is the SMILES notation for 3-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)benzoic acid?
The canonical SMILES for 3-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)benzoic acid is O=C(O)c1cccc(S(=O)(=O)C2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)benzoic acid?
The InChIKey is NFNPNOYGNGMUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c18-17(19)14-6-3-7-15(11-14)22(20,21)16-9-8-12-4-1-2-5-13(12)10-16/h1-7,11,16H,8-10H2,(H,18,19).
What are the key properties of 3-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)benzoic acid?
3-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)benzoic acid has a molecular weight of 316.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)benzoic acid is sourced from PubChem (CID 134149262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).