benzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate

C24H24O7S — CID 19422671

IUPACbenzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate
SMILESCCS(=O)(=O)OCc1ccc(-c2ccccc2C(=O)OC)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C17H18O5S.C7H6O2/c1-3-23(19,20)22-12-13-8-10-14(11-9-13)15-6-4-5-7-16(15)17(18)21-2;8-7(9)6-4-2-1-3-5-6/h4-11H,3,12H2,1-2H3;1-5H,(H,8,9)
InChIKeySBCGALCKCHVZHM-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.39
Rot. Bonds7

About benzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate

benzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate (PubChem CID 19422671) has the molecular formula C24H24O7S and a molecular weight of 456.52 g/mol. Its IUPAC name is benzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate.

Molecular Properties

Compound Namebenzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate
PubChem CID19422671
Molecular FormulaC24H24O7S
Molecular Weight456.52 g/mol
Exact Mass456.12
IUPAC Namebenzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate
SMILESCCS(=O)(=O)OCc1ccc(-c2ccccc2C(=O)OC)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C17H18O5S.C7H6O2/c1-3-23(19,20)22-12-13-8-10-14(11-9-13)15-6-4-5-7-16(15)17(18)21-2;8-7(9)6-4-2-1-3-5-6/h4-11H,3,12H2,1-2H3;1-5H,(H,8,9)
InChIKeySBCGALCKCHVZHM-UHFFFAOYSA-N
XLogP4.39
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate
CID 21464175
methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate
CID 141275398
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
4-[(2-methoxycarbonylanilino)methyl]benzoic acid
CID 65348011
methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate
CID 98076714
methyl 4-(2-propanoylphenyl)benzoate
CID 174354570
methyl 2-[4-[(2-fluoroanilino)methyl]phenyl]benzoate
CID 134537275
benzoic acid;ethane;bis(2-phenylbenzoic acid)
CID 158851382
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid
CID 4737368
2-[4-(but-2-enoxymethyl)phenyl]benzoic acid
CID 76983543
dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
CID 67578503

Frequently Asked Questions

What is the IUPAC name of benzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate?
The IUPAC name of benzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate (CID 19422671) is benzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate.
What is the SMILES notation for benzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate?
The canonical SMILES for benzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate is CCS(=O)(=O)OCc1ccc(-c2ccccc2C(=O)OC)cc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate?
The InChIKey is SBCGALCKCHVZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S.C7H6O2/c1-3-23(19,20)22-12-13-8-10-14(11-9-13)15-6-4-5-7-16(15)17(18)21-2;8-7(9)6-4-2-1-3-5-6/h4-11H,3,12H2,1-2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate?
benzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate has a molecular weight of 456.52 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate is sourced from PubChem (CID 19422671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).