2-(6-methylsulfonyl-3-pyridinyl)acetic acid;2-[(6-methylsulfonyl-3-pyridinyl)oxy]acetic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalene-2-carboxylic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalen-2-ol

C41H36F6N2O20S6 — CID 159214549

IUPAC2-(6-methylsulfonyl-3-pyridinyl)acetic acid;2-[(6-methylsulfonyl-3-pyridinyl)oxy]acetic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalene-2-carboxylic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalen-2-ol
SMILESCS(=O)(=O)c1cc(S(=O)(=O)C(F)(F)F)c2ccc(C(=O)O)cc2c1.CS(=O)(=O)c1cc(S(=O)(=O)C(F)(F)F)c2ccc(O)cc2c1.CS(=O)(=O)c1ccc(CC(=O)O)cn1.CS(=O)(=O)c1ccc(OCC(=O)O)cn1
InChIInChI=1S/C13H9F3O6S2.C12H9F3O5S2.C8H9NO5S.C8H9NO4S/c1-23(19,20)9-5-8-4-7(12(17)18)2-3-10(8)11(6-9)24(21,22)13(14,15)16;1-21(17,18)9-5-7-4-8(16)2-3-10(7)11(6-9)22(19,20)12(13,14)15;1-15(12,13)7-3-2-6(4-9-7)14-5-8(10)11;1-14(12,13)7-3-2-6(5-9-7)4-8(10)11/h2-6H,1H3,(H,17,18);2-6,16H,1H3;2-4H,5H2,1H3,(H,10,11);2-3,5H,4H2,1H3,(H,10,11)
InChIKeyKQXBZXVPIIPTJY-UHFFFAOYSA-N
MW1183.12 g/mol
LogP4.54
Rot. Bonds12

About 2-(6-methylsulfonyl-3-pyridinyl)acetic acid;2-[(6-methylsulfonyl-3-pyridinyl)oxy]acetic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalene-2-carboxylic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalen-2-ol

2-(6-methylsulfonyl-3-pyridinyl)acetic acid;2-[(6-methylsulfonyl-3-pyridinyl)oxy]acetic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalene-2-carboxylic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalen-2-ol (PubChem CID 159214549) has the molecular formula C41H36F6N2O20S6 and a molecular weight of 1183.12 g/mol. Its IUPAC name is 2-(6-methylsulfonyl-3-pyridinyl)acetic acid;2-[(6-methylsulfonyl-3-pyridinyl)oxy]acetic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalene-2-carboxylic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalen-2-ol.

Molecular Properties

Compound Name2-(6-methylsulfonyl-3-pyridinyl)acetic acid;2-[(6-methylsulfonyl-3-pyridinyl)oxy]acetic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalene-2-carboxylic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalen-2-ol
PubChem CID159214549
Molecular FormulaC41H36F6N2O20S6
Molecular Weight1183.12 g/mol
Exact Mass1182.01
IUPAC Name2-(6-methylsulfonyl-3-pyridinyl)acetic acid;2-[(6-methylsulfonyl-3-pyridinyl)oxy]acetic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalene-2-carboxylic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalen-2-ol
SMILESCS(=O)(=O)c1cc(S(=O)(=O)C(F)(F)F)c2ccc(C(=O)O)cc2c1.CS(=O)(=O)c1cc(S(=O)(=O)C(F)(F)F)c2ccc(O)cc2c1.CS(=O)(=O)c1ccc(CC(=O)O)cn1.CS(=O)(=O)c1ccc(OCC(=O)O)cn1
InChIInChI=1S/C13H9F3O6S2.C12H9F3O5S2.C8H9NO5S.C8H9NO4S/c1-23(19,20)9-5-8-4-7(12(17)18)2-3-10(8)11(6-9)24(21,22)13(14,15)16;1-21(17,18)9-5-7-4-8(16)2-3-10(7)11(6-9)22(19,20)12(13,14)15;1-15(12,13)7-3-2-6(4-9-7)14-5-8(10)11;1-14(12,13)7-3-2-6(5-9-7)4-8(10)11/h2-6H,1H3,(H,17,18);2-6,16H,1H3;2-4H,5H2,1H3,(H,10,11);2-3,5H,4H2,1H3,(H,10,11)
InChIKeyKQXBZXVPIIPTJY-UHFFFAOYSA-N
XLogP4.54
TPSA371.98 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001183.12
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 2-(6-methylsulfonyl-3-pyridinyl)acetic acid;2-[(6-methylsulfonyl-3-pyridinyl)oxy]acetic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalene-2-carboxylic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylsulfonyl-3-pyridinyl)acetic acid;2-[(6-methylsulfonyl-3-pyridinyl)oxy]acetic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalene-2-carboxylic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalen-2-ol?
The IUPAC name of 2-(6-methylsulfonyl-3-pyridinyl)acetic acid;2-[(6-methylsulfonyl-3-pyridinyl)oxy]acetic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalene-2-carboxylic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalen-2-ol (CID 159214549) is 2-(6-methylsulfonyl-3-pyridinyl)acetic acid;2-[(6-methylsulfonyl-3-pyridinyl)oxy]acetic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalene-2-carboxylic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalen-2-ol.
What is the SMILES notation for 2-(6-methylsulfonyl-3-pyridinyl)acetic acid;2-[(6-methylsulfonyl-3-pyridinyl)oxy]acetic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalene-2-carboxylic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalen-2-ol?
The canonical SMILES for 2-(6-methylsulfonyl-3-pyridinyl)acetic acid;2-[(6-methylsulfonyl-3-pyridinyl)oxy]acetic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalene-2-carboxylic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalen-2-ol is CS(=O)(=O)c1cc(S(=O)(=O)C(F)(F)F)c2ccc(C(=O)O)cc2c1.CS(=O)(=O)c1cc(S(=O)(=O)C(F)(F)F)c2ccc(O)cc2c1.CS(=O)(=O)c1ccc(CC(=O)O)cn1.CS(=O)(=O)c1ccc(OCC(=O)O)cn1.
What is the InChIKey of 2-(6-methylsulfonyl-3-pyridinyl)acetic acid;2-[(6-methylsulfonyl-3-pyridinyl)oxy]acetic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalene-2-carboxylic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalen-2-ol?
The InChIKey is KQXBZXVPIIPTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O6S2.C12H9F3O5S2.C8H9NO5S.C8H9NO4S/c1-23(19,20)9-5-8-4-7(12(17)18)2-3-10(8)11(6-9)24(21,22)13(14,15)16;1-21(17,18)9-5-7-4-8(16)2-3-10(7)11(6-9)22(19,20)12(13,14)15;1-15(12,13)7-3-2-6(4-9-7)14-5-8(10)11;1-14(12,13)7-3-2-6(5-9-7)4-8(10)11/h2-6H,1H3,(H,17,18);2-6,16H,1H3;2-4H,5H2,1H3,(H,10,11);2-3,5H,4H2,1H3,(H,10,11).
What are the key properties of 2-(6-methylsulfonyl-3-pyridinyl)acetic acid;2-[(6-methylsulfonyl-3-pyridinyl)oxy]acetic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalene-2-carboxylic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalen-2-ol?
2-(6-methylsulfonyl-3-pyridinyl)acetic acid;2-[(6-methylsulfonyl-3-pyridinyl)oxy]acetic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalene-2-carboxylic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalen-2-ol has a molecular weight of 1183.12 g/mol, XLogP of 4.54, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylsulfonyl-3-pyridinyl)acetic acid;2-[(6-methylsulfonyl-3-pyridinyl)oxy]acetic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalene-2-carboxylic acid;7-methylsulfonyl-5-(trifluoromethylsulfonyl)naphthalen-2-ol is sourced from PubChem (CID 159214549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).