2-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-5-methylbenzenesulfonic acid;sulfur trioxide

C22H18O10S2 — CID 161112605

IUPAC2-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-5-methylbenzenesulfonic acid;sulfur trioxide
SMILESCOC(=O)c1ccc(C(=O)Oc2ccc(-c3ccc(C)cc3S(=O)(=O)O)cc2)cc1.O=S(=O)=O
InChIInChI=1S/C22H18O7S.O3S/c1-14-3-12-19(20(13-14)30(25,26)27)15-8-10-18(11-9-15)29-22(24)17-6-4-16(5-7-17)21(23)28-2;1-4(2)3/h3-13H,1-2H3,(H,25,26,27);
InChIKeyUJWWCVZIMIWQPU-UHFFFAOYSA-N
MW506.51 g/mol
LogP2.91
Rot. Bonds5

About 2-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-5-methylbenzenesulfonic acid;sulfur trioxide

2-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-5-methylbenzenesulfonic acid;sulfur trioxide (PubChem CID 161112605) has the molecular formula C22H18O10S2 and a molecular weight of 506.51 g/mol. Its IUPAC name is 2-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-5-methylbenzenesulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name2-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-5-methylbenzenesulfonic acid;sulfur trioxide
PubChem CID161112605
Molecular FormulaC22H18O10S2
Molecular Weight506.51 g/mol
Exact Mass506.03
IUPAC Name2-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-5-methylbenzenesulfonic acid;sulfur trioxide
SMILESCOC(=O)c1ccc(C(=O)Oc2ccc(-c3ccc(C)cc3S(=O)(=O)O)cc2)cc1.O=S(=O)=O
InChIInChI=1S/C22H18O7S.O3S/c1-14-3-12-19(20(13-14)30(25,26)27)15-8-10-18(11-9-15)29-22(24)17-6-4-16(5-7-17)21(23)28-2;1-4(2)3/h3-13H,1-2H3,(H,25,26,27);
InChIKeyUJWWCVZIMIWQPU-UHFFFAOYSA-N
XLogP2.91
TPSA158.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate
CID 8961318
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
(4-methoxycarbonylphenyl) 2,5-dimethylbenzoate
CID 7956904
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid
CID 91259632
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-5-methylbenzenesulfonic acid;sulfur trioxide?
The IUPAC name of 2-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-5-methylbenzenesulfonic acid;sulfur trioxide (CID 161112605) is 2-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-5-methylbenzenesulfonic acid;sulfur trioxide.
What is the SMILES notation for 2-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-5-methylbenzenesulfonic acid;sulfur trioxide?
The canonical SMILES for 2-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-5-methylbenzenesulfonic acid;sulfur trioxide is COC(=O)c1ccc(C(=O)Oc2ccc(-c3ccc(C)cc3S(=O)(=O)O)cc2)cc1.O=S(=O)=O.
What is the InChIKey of 2-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-5-methylbenzenesulfonic acid;sulfur trioxide?
The InChIKey is UJWWCVZIMIWQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O7S.O3S/c1-14-3-12-19(20(13-14)30(25,26)27)15-8-10-18(11-9-15)29-22(24)17-6-4-16(5-7-17)21(23)28-2;1-4(2)3/h3-13H,1-2H3,(H,25,26,27);.
What are the key properties of 2-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-5-methylbenzenesulfonic acid;sulfur trioxide?
2-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-5-methylbenzenesulfonic acid;sulfur trioxide has a molecular weight of 506.51 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-5-methylbenzenesulfonic acid;sulfur trioxide is sourced from PubChem (CID 161112605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).