4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride

C52H51ClO9S2 — CID 162122341

IUPAC4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride
SMILESCc1ccc(CCC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)Cl)cc2)cc1.Cc1ccc(CCC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H25ClO4S.C26H26O5S/c1-18-3-7-20(8-4-18)9-10-23(17-32(30,31)24-15-5-19(2)6-16-24)25(28)21-11-13-22(14-12-21)26(27)29;1-18-3-7-20(8-4-18)9-10-23(17-32(30,31)24-15-5-19(2)6-16-24)25(27)21-11-13-22(14-12-21)26(28)29/h3-8,11-16,23H,9-10,17H2,1-2H3;3-8,11-16,23H,9-10,17H2,1-2H3,(H,28,29)
InChIKeyZHOSNSWHAMZGDE-UHFFFAOYSA-N
MW919.56 g/mol
LogP10.50
Rot. Bonds18

About 4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride

4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride (PubChem CID 162122341) has the molecular formula C52H51ClO9S2 and a molecular weight of 919.56 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride
PubChem CID162122341
Molecular FormulaC52H51ClO9S2
Molecular Weight919.56 g/mol
Exact Mass918.27
IUPAC Name4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride
SMILESCc1ccc(CCC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)Cl)cc2)cc1.Cc1ccc(CCC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H25ClO4S.C26H26O5S/c1-18-3-7-20(8-4-18)9-10-23(17-32(30,31)24-15-5-19(2)6-16-24)25(28)21-11-13-22(14-12-21)26(27)29;1-18-3-7-20(8-4-18)9-10-23(17-32(30,31)24-15-5-19(2)6-16-24)25(27)21-11-13-22(14-12-21)26(28)29/h3-8,11-16,23H,9-10,17H2,1-2H3;3-8,11-16,23H,9-10,17H2,1-2H3,(H,28,29)
InChIKeyZHOSNSWHAMZGDE-UHFFFAOYSA-N
XLogP10.50
TPSA156.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.56
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride?
The IUPAC name of 4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride (CID 162122341) is 4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride.
What is the SMILES notation for 4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride?
The canonical SMILES for 4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride is Cc1ccc(CCC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)Cl)cc2)cc1.Cc1ccc(CCC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride?
The InChIKey is ZHOSNSWHAMZGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClO4S.C26H26O5S/c1-18-3-7-20(8-4-18)9-10-23(17-32(30,31)24-15-5-19(2)6-16-24)25(28)21-11-13-22(14-12-21)26(27)29;1-18-3-7-20(8-4-18)9-10-23(17-32(30,31)24-15-5-19(2)6-16-24)25(27)21-11-13-22(14-12-21)26(28)29/h3-8,11-16,23H,9-10,17H2,1-2H3;3-8,11-16,23H,9-10,17H2,1-2H3,(H,28,29).
What are the key properties of 4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride?
4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride has a molecular weight of 919.56 g/mol, XLogP of 10.50, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride is sourced from PubChem (CID 162122341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).