3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(3,6-dihydro-2H-pyran-4-yl)benzoic acid

C20H19BrO6S — CID 167552258

IUPAC3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(3,6-dihydro-2H-pyran-4-yl)benzoic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)Cc1cc(C(=O)O)cc(C2=CCOCC2)c1
InChIInChI=1S/C20H19BrO6S/c1-26-18-3-2-17(21)11-19(18)28(24,25)12-13-8-15(10-16(9-13)20(22)23)14-4-6-27-7-5-14/h2-4,8-11H,5-7,12H2,1H3,(H,22,23)
InChIKeyCOEANPGKCJQEOS-UHFFFAOYSA-N
MW467.34 g/mol
LogP3.93
Rot. Bonds6

About 3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(3,6-dihydro-2H-pyran-4-yl)benzoic acid

3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(3,6-dihydro-2H-pyran-4-yl)benzoic acid (PubChem CID 167552258) has the molecular formula C20H19BrO6S and a molecular weight of 467.34 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(3,6-dihydro-2H-pyran-4-yl)benzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(3,6-dihydro-2H-pyran-4-yl)benzoic acid
PubChem CID167552258
Molecular FormulaC20H19BrO6S
Molecular Weight467.34 g/mol
Exact Mass466.01
IUPAC Name3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(3,6-dihydro-2H-pyran-4-yl)benzoic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)Cc1cc(C(=O)O)cc(C2=CCOCC2)c1
InChIInChI=1S/C20H19BrO6S/c1-26-18-3-2-17(21)11-19(18)28(24,25)12-13-8-15(10-16(9-13)20(22)23)14-4-6-27-7-5-14/h2-4,8-11H,5-7,12H2,1H3,(H,22,23)
InChIKeyCOEANPGKCJQEOS-UHFFFAOYSA-N
XLogP3.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide
CID 106299135
5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole
CID 158363324
4-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90684337
4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid
CID 135241241
4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid
CID 159004403
3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid
CID 43140684
4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
CID 103034367
2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62818536
4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82858201
5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide
CID 148661619
3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile
CID 116855306
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid
CID 78907344

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(3,6-dihydro-2H-pyran-4-yl)benzoic acid?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(3,6-dihydro-2H-pyran-4-yl)benzoic acid (CID 167552258) is 3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(3,6-dihydro-2H-pyran-4-yl)benzoic acid.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(3,6-dihydro-2H-pyran-4-yl)benzoic acid?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(3,6-dihydro-2H-pyran-4-yl)benzoic acid is COc1ccc(Br)cc1S(=O)(=O)Cc1cc(C(=O)O)cc(C2=CCOCC2)c1.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(3,6-dihydro-2H-pyran-4-yl)benzoic acid?
The InChIKey is COEANPGKCJQEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO6S/c1-26-18-3-2-17(21)11-19(18)28(24,25)12-13-8-15(10-16(9-13)20(22)23)14-4-6-27-7-5-14/h2-4,8-11H,5-7,12H2,1H3,(H,22,23).
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(3,6-dihydro-2H-pyran-4-yl)benzoic acid?
3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(3,6-dihydro-2H-pyran-4-yl)benzoic acid has a molecular weight of 467.34 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(3,6-dihydro-2H-pyran-4-yl)benzoic acid is sourced from PubChem (CID 167552258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).