(4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid

C16H14BrClO6S — CID 174655447

IUPAC(4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid
SMILESCOC(=O)c1c(C(c2ccccc2Cl)S(=O)(=O)O)ccc(Br)c1OC
InChIInChI=1S/C16H14BrClO6S/c1-23-14-11(17)8-7-10(13(14)16(19)24-2)15(25(20,21)22)9-5-3-4-6-12(9)18/h3-8,15H,1-2H3,(H,20,21,22)
InChIKeyZYCXPDWZUZCEAW-UHFFFAOYSA-N
MW449.71 g/mol
LogP3.87
Rot. Bonds5

About (4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid

(4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid (PubChem CID 174655447) has the molecular formula C16H14BrClO6S and a molecular weight of 449.71 g/mol. Its IUPAC name is (4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid.

Molecular Properties

Compound Name(4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid
PubChem CID174655447
Molecular FormulaC16H14BrClO6S
Molecular Weight449.71 g/mol
Exact Mass447.94
IUPAC Name(4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid
SMILESCOC(=O)c1c(C(c2ccccc2Cl)S(=O)(=O)O)ccc(Br)c1OC
InChIInChI=1S/C16H14BrClO6S/c1-23-14-11(17)8-7-10(13(14)16(19)24-2)15(25(20,21)22)9-5-3-4-6-12(9)18/h3-8,15H,1-2H3,(H,20,21,22)
InChIKeyZYCXPDWZUZCEAW-UHFFFAOYSA-N
XLogP3.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.71
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate
CID 129084266
(2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid
CID 151882213
methyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
CID 67107573
(2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid
CID 174667042
methyl 3-bromo-2,5-dichloro-6-methoxybenzoate
CID 118562173
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
(2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate
CID 5314981
(3-bromo-5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methanamine
CID 43106958
methyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate
CID 66685956
(2R)-2-(2-chlorophenyl)-2-methoxyacetic acid
CID 91331586
[2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone
CID 141016409
dimethyl anthracene-9,10-dicarboxylate
CID 139057809

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid?
The IUPAC name of (4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid (CID 174655447) is (4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid.
What is the SMILES notation for (4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid?
The canonical SMILES for (4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid is COC(=O)c1c(C(c2ccccc2Cl)S(=O)(=O)O)ccc(Br)c1OC.
What is the InChIKey of (4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid?
The InChIKey is ZYCXPDWZUZCEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO6S/c1-23-14-11(17)8-7-10(13(14)16(19)24-2)15(25(20,21)22)9-5-3-4-6-12(9)18/h3-8,15H,1-2H3,(H,20,21,22).
What are the key properties of (4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid?
(4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid has a molecular weight of 449.71 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid is sourced from PubChem (CID 174655447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).