benzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane

C42H41ClNO8PS2 — CID 158612627

IUPACbenzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane
SMILESCOC(=O)c1ccc(-c2ccccc2)cc1CS(=O)(=O)c1ccccc1.COC(=O)c1ccc(-c2ccccc2)cc1N.CP.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C21H18O4S.C14H13NO2.C6H5ClO2S.CH5P/c1-25-21(22)20-13-12-17(16-8-4-2-5-9-16)14-18(20)15-26(23,24)19-10-6-3-7-11-19;1-17-14(16)12-8-7-11(9-13(12)15)10-5-3-2-4-6-10;7-10(8,9)6-4-2-1-3-5-6;1-2/h2-14H,15H2,1H3;2-9H,15H2,1H3;1-5H;2H2,1H3
InChIKeyHXAGSOONZRSCCN-UHFFFAOYSA-N
MW818.35 g/mol
LogP8.94
Rot. Bonds8

About benzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane

benzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane (PubChem CID 158612627) has the molecular formula C42H41ClNO8PS2 and a molecular weight of 818.35 g/mol. Its IUPAC name is benzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane.

Molecular Properties

Compound Namebenzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane
PubChem CID158612627
Molecular FormulaC42H41ClNO8PS2
Molecular Weight818.35 g/mol
Exact Mass817.17
IUPAC Namebenzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane
SMILESCOC(=O)c1ccc(-c2ccccc2)cc1CS(=O)(=O)c1ccccc1.COC(=O)c1ccc(-c2ccccc2)cc1N.CP.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C21H18O4S.C14H13NO2.C6H5ClO2S.CH5P/c1-25-21(22)20-13-12-17(16-8-4-2-5-9-16)14-18(20)15-26(23,24)19-10-6-3-7-11-19;1-17-14(16)12-8-7-11(9-13(12)15)10-5-3-2-4-6-10;7-10(8,9)6-4-2-1-3-5-6;1-2/h2-14H,15H2,1H3;2-9H,15H2,1H3;1-5H;2H2,1H3
InChIKeyHXAGSOONZRSCCN-UHFFFAOYSA-N
XLogP8.94
TPSA146.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.35
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-phenylbenzoate
CID 53412316
methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate
CID 25171997
methyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate
CID 157359654
2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
CID 159000318
1-[2-[(3,5-dichlorophenyl)sulfonylmethyl]-4-phenylphenyl]ethenol
CID 159695182
methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate
CID 82957935
methyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate
CID 176898810
methyl 4-amino-6-phenylquinoline-3-carboxylate
CID 102614814
methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate
CID 171545786
methyl 2-amino-4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]benzoate
CID 146872756
2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid
CID 162108740
methyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate
CID 54229212

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane?
The IUPAC name of benzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane (CID 158612627) is benzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane.
What is the SMILES notation for benzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane?
The canonical SMILES for benzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane is COC(=O)c1ccc(-c2ccccc2)cc1CS(=O)(=O)c1ccccc1.COC(=O)c1ccc(-c2ccccc2)cc1N.CP.O=S(=O)(Cl)c1ccccc1.
What is the InChIKey of benzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane?
The InChIKey is HXAGSOONZRSCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4S.C14H13NO2.C6H5ClO2S.CH5P/c1-25-21(22)20-13-12-17(16-8-4-2-5-9-16)14-18(20)15-26(23,24)19-10-6-3-7-11-19;1-17-14(16)12-8-7-11(9-13(12)15)10-5-3-2-4-6-10;7-10(8,9)6-4-2-1-3-5-6;1-2/h2-14H,15H2,1H3;2-9H,15H2,1H3;1-5H;2H2,1H3.
What are the key properties of benzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane?
benzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane has a molecular weight of 818.35 g/mol, XLogP of 8.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane is sourced from PubChem (CID 158612627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).