(2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid

C19H22O6S — CID 174667042

IUPAC(2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid
SMILESCCOC(=O)c1c(C(c2ccccc2)S(=O)(=O)O)ccc(CC)c1OC
InChIInChI=1S/C19H22O6S/c1-4-13-11-12-15(16(17(13)24-3)19(20)25-5-2)18(26(21,22)23)14-9-7-6-8-10-14/h6-12,18H,4-5H2,1-3H3,(H,21,22,23)
InChIKeyNBQMBLUKHYJJRJ-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.41
Rot. Bonds7

About (2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid

(2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid (PubChem CID 174667042) has the molecular formula C19H22O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is (2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid.

Molecular Properties

Compound Name(2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid
PubChem CID174667042
Molecular FormulaC19H22O6S
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Name(2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid
SMILESCCOC(=O)c1c(C(c2ccccc2)S(=O)(=O)O)ccc(CC)c1OC
InChIInChI=1S/C19H22O6S/c1-4-13-11-12-15(16(17(13)24-3)19(20)25-5-2)18(26(21,22)23)14-9-7-6-8-10-14/h6-12,18H,4-5H2,1-3H3,(H,21,22,23)
InChIKeyNBQMBLUKHYJJRJ-UHFFFAOYSA-N
XLogP3.41
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.41
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

ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate
CID 129084123
ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate
CID 67107936
CID 131880668
CID 131880668
ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate
CID 86677123
3-amino-1-(3-ethyl-2-methoxy-6-propan-2-ylphenyl)propan-1-one
CID 117377360
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
CID 67107689
ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate
CID 97034479
(4-methylphenyl)-phenylmethanesulfonic acid
CID 22237748
ethyl 2-benzhydryloxynaphthalene-1-carboxylate
CID 134961368
4-ethoxycarbonyl-5-methoxy-6-phenylpyridine-3-carboxylate
CID 21441541
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid?
The IUPAC name of (2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid (CID 174667042) is (2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid.
What is the SMILES notation for (2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid?
The canonical SMILES for (2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid is CCOC(=O)c1c(C(c2ccccc2)S(=O)(=O)O)ccc(CC)c1OC.
What is the InChIKey of (2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid?
The InChIKey is NBQMBLUKHYJJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6S/c1-4-13-11-12-15(16(17(13)24-3)19(20)25-5-2)18(26(21,22)23)14-9-7-6-8-10-14/h6-12,18H,4-5H2,1-3H3,(H,21,22,23).
What are the key properties of (2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid?
(2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid has a molecular weight of 378.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid is sourced from PubChem (CID 174667042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).