2-[(4-ethoxyphenyl)carbamoyl]-5-(4-methylphenyl)peroxysulfanyloxybenzoic acid;5-(4-methylphenoxy)-2-[(4-propan-2-yloxyphenyl)carbamoyl]benzoic acid;sulfur dioxide

C47H44N2O14S2 — CID 157071232

IUPAC2-[(4-ethoxyphenyl)carbamoyl]-5-(4-methylphenyl)peroxysulfanyloxybenzoic acid;5-(4-methylphenoxy)-2-[(4-propan-2-yloxyphenyl)carbamoyl]benzoic acid;sulfur dioxide
SMILESCCOc1ccc(NC(=O)c2ccc(OSOOc3ccc(C)cc3)cc2C(=O)O)cc1.Cc1ccc(Oc2ccc(C(=O)Nc3ccc(OC(C)C)cc3)c(C(=O)O)c2)cc1.O=S=O
InChIInChI=1S/C24H23NO5.C23H21NO7S.O2S/c1-15(2)29-18-10-6-17(7-11-18)25-23(26)21-13-12-20(14-22(21)24(27)28)30-19-8-4-16(3)5-9-19;1-3-28-17-10-6-16(7-11-17)24-22(25)20-13-12-19(14-21(20)23(26)27)30-32-31-29-18-8-4-15(2)5-9-18;1-3-2/h4-15H,1-3H3,(H,25,26)(H,27,28);4-14H,3H2,1-2H3,(H,24,25)(H,26,27);
InChIKeyACLMSOBYSKIOKP-UHFFFAOYSA-N
MW925.00 g/mol
LogP10.15
Rot. Bonds17

About 2-[(4-ethoxyphenyl)carbamoyl]-5-(4-methylphenyl)peroxysulfanyloxybenzoic acid;5-(4-methylphenoxy)-2-[(4-propan-2-yloxyphenyl)carbamoyl]benzoic acid;sulfur dioxide

2-[(4-ethoxyphenyl)carbamoyl]-5-(4-methylphenyl)peroxysulfanyloxybenzoic acid;5-(4-methylphenoxy)-2-[(4-propan-2-yloxyphenyl)carbamoyl]benzoic acid;sulfur dioxide (PubChem CID 157071232) has the molecular formula C47H44N2O14S2 and a molecular weight of 925.00 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)carbamoyl]-5-(4-methylphenyl)peroxysulfanyloxybenzoic acid;5-(4-methylphenoxy)-2-[(4-propan-2-yloxyphenyl)carbamoyl]benzoic acid;sulfur dioxide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)carbamoyl]-5-(4-methylphenyl)peroxysulfanyloxybenzoic acid;5-(4-methylphenoxy)-2-[(4-propan-2-yloxyphenyl)carbamoyl]benzoic acid;sulfur dioxide
PubChem CID157071232
Molecular FormulaC47H44N2O14S2
Molecular Weight925.00 g/mol
Exact Mass924.22
IUPAC Name2-[(4-ethoxyphenyl)carbamoyl]-5-(4-methylphenyl)peroxysulfanyloxybenzoic acid;5-(4-methylphenoxy)-2-[(4-propan-2-yloxyphenyl)carbamoyl]benzoic acid;sulfur dioxide
SMILESCCOc1ccc(NC(=O)c2ccc(OSOOc3ccc(C)cc3)cc2C(=O)O)cc1.Cc1ccc(Oc2ccc(C(=O)Nc3ccc(OC(C)C)cc3)c(C(=O)O)c2)cc1.O=S=O
InChIInChI=1S/C24H23NO5.C23H21NO7S.O2S/c1-15(2)29-18-10-6-17(7-11-18)25-23(26)21-13-12-20(14-22(21)24(27)28)30-19-8-4-16(3)5-9-19;1-3-28-17-10-6-16(7-11-17)24-22(25)20-13-12-19(14-21(20)23(26)27)30-32-31-29-18-8-4-15(2)5-9-18;1-3-2/h4-15H,1-3H3,(H,25,26)(H,27,28);4-14H,3H2,1-2H3,(H,24,25)(H,26,27);
InChIKeyACLMSOBYSKIOKP-UHFFFAOYSA-N
XLogP10.15
TPSA222.32 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.00
LogP ≤ 510.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)carbamoyl]-5-(4-methylphenyl)peroxysulfanyloxybenzoic acid;5-(4-methylphenoxy)-2-[(4-propan-2-yloxyphenyl)carbamoyl]benzoic acid;sulfur dioxide?
The IUPAC name of 2-[(4-ethoxyphenyl)carbamoyl]-5-(4-methylphenyl)peroxysulfanyloxybenzoic acid;5-(4-methylphenoxy)-2-[(4-propan-2-yloxyphenyl)carbamoyl]benzoic acid;sulfur dioxide (CID 157071232) is 2-[(4-ethoxyphenyl)carbamoyl]-5-(4-methylphenyl)peroxysulfanyloxybenzoic acid;5-(4-methylphenoxy)-2-[(4-propan-2-yloxyphenyl)carbamoyl]benzoic acid;sulfur dioxide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)carbamoyl]-5-(4-methylphenyl)peroxysulfanyloxybenzoic acid;5-(4-methylphenoxy)-2-[(4-propan-2-yloxyphenyl)carbamoyl]benzoic acid;sulfur dioxide?
The canonical SMILES for 2-[(4-ethoxyphenyl)carbamoyl]-5-(4-methylphenyl)peroxysulfanyloxybenzoic acid;5-(4-methylphenoxy)-2-[(4-propan-2-yloxyphenyl)carbamoyl]benzoic acid;sulfur dioxide is CCOc1ccc(NC(=O)c2ccc(OSOOc3ccc(C)cc3)cc2C(=O)O)cc1.Cc1ccc(Oc2ccc(C(=O)Nc3ccc(OC(C)C)cc3)c(C(=O)O)c2)cc1.O=S=O.
What is the InChIKey of 2-[(4-ethoxyphenyl)carbamoyl]-5-(4-methylphenyl)peroxysulfanyloxybenzoic acid;5-(4-methylphenoxy)-2-[(4-propan-2-yloxyphenyl)carbamoyl]benzoic acid;sulfur dioxide?
The InChIKey is ACLMSOBYSKIOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5.C23H21NO7S.O2S/c1-15(2)29-18-10-6-17(7-11-18)25-23(26)21-13-12-20(14-22(21)24(27)28)30-19-8-4-16(3)5-9-19;1-3-28-17-10-6-16(7-11-17)24-22(25)20-13-12-19(14-21(20)23(26)27)30-32-31-29-18-8-4-15(2)5-9-18;1-3-2/h4-15H,1-3H3,(H,25,26)(H,27,28);4-14H,3H2,1-2H3,(H,24,25)(H,26,27);.
What are the key properties of 2-[(4-ethoxyphenyl)carbamoyl]-5-(4-methylphenyl)peroxysulfanyloxybenzoic acid;5-(4-methylphenoxy)-2-[(4-propan-2-yloxyphenyl)carbamoyl]benzoic acid;sulfur dioxide?
2-[(4-ethoxyphenyl)carbamoyl]-5-(4-methylphenyl)peroxysulfanyloxybenzoic acid;5-(4-methylphenoxy)-2-[(4-propan-2-yloxyphenyl)carbamoyl]benzoic acid;sulfur dioxide has a molecular weight of 925.00 g/mol, XLogP of 10.15, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)carbamoyl]-5-(4-methylphenyl)peroxysulfanyloxybenzoic acid;5-(4-methylphenoxy)-2-[(4-propan-2-yloxyphenyl)carbamoyl]benzoic acid;sulfur dioxide is sourced from PubChem (CID 157071232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).