2-[benzhydrylsulfanyloxy-(4-methoxyphenyl)methyl]-5-nitrobenzoic acid

C28H23NO6S — CID 139993119

IUPAC2-[benzhydrylsulfanyloxy-(4-methoxyphenyl)methyl]-5-nitrobenzoic acid
SMILESCOc1ccc(C(OSC(c2ccccc2)c2ccccc2)c2ccc([N+](=O)[O-])cc2C(=O)O)cc1
InChIInChI=1S/C28H23NO6S/c1-34-23-15-12-19(13-16-23)26(24-17-14-22(29(32)33)18-25(24)28(30)31)35-36-27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,26-27H,1H3,(H,30,31)
InChIKeyCQDIDKMAGOZGEX-UHFFFAOYSA-N
MW501.56 g/mol
LogP6.85
Rot. Bonds10

About 2-[benzhydrylsulfanyloxy-(4-methoxyphenyl)methyl]-5-nitrobenzoic acid

2-[benzhydrylsulfanyloxy-(4-methoxyphenyl)methyl]-5-nitrobenzoic acid (PubChem CID 139993119) has the molecular formula C28H23NO6S and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-[benzhydrylsulfanyloxy-(4-methoxyphenyl)methyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[benzhydrylsulfanyloxy-(4-methoxyphenyl)methyl]-5-nitrobenzoic acid
PubChem CID139993119
Molecular FormulaC28H23NO6S
Molecular Weight501.56 g/mol
Exact Mass501.12
IUPAC Name2-[benzhydrylsulfanyloxy-(4-methoxyphenyl)methyl]-5-nitrobenzoic acid
SMILESCOc1ccc(C(OSC(c2ccccc2)c2ccccc2)c2ccc([N+](=O)[O-])cc2C(=O)O)cc1
InChIInChI=1S/C28H23NO6S/c1-34-23-15-12-19(13-16-23)26(24-17-14-22(29(32)33)18-25(24)28(30)31)35-36-27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,26-27H,1H3,(H,30,31)
InChIKeyCQDIDKMAGOZGEX-UHFFFAOYSA-N
XLogP6.85
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile
CID 47011938
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid
CID 102343962
2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908
2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid
CID 110823437
2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid
CID 87533426
(3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide
CID 1305011
(3R)-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1307684
2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid
CID 170837330
[(4-nitrophenyl)-phenylmethoxy] hydrogen carbonate
CID 19760090
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 126183479
1-[1-(4-methoxyphenoxy)prop-2-enyl]-4-nitrobenzene
CID 132506412

Frequently Asked Questions

What is the IUPAC name of 2-[benzhydrylsulfanyloxy-(4-methoxyphenyl)methyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[benzhydrylsulfanyloxy-(4-methoxyphenyl)methyl]-5-nitrobenzoic acid (CID 139993119) is 2-[benzhydrylsulfanyloxy-(4-methoxyphenyl)methyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[benzhydrylsulfanyloxy-(4-methoxyphenyl)methyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[benzhydrylsulfanyloxy-(4-methoxyphenyl)methyl]-5-nitrobenzoic acid is COc1ccc(C(OSC(c2ccccc2)c2ccccc2)c2ccc([N+](=O)[O-])cc2C(=O)O)cc1.
What is the InChIKey of 2-[benzhydrylsulfanyloxy-(4-methoxyphenyl)methyl]-5-nitrobenzoic acid?
The InChIKey is CQDIDKMAGOZGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO6S/c1-34-23-15-12-19(13-16-23)26(24-17-14-22(29(32)33)18-25(24)28(30)31)35-36-27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,26-27H,1H3,(H,30,31).
What are the key properties of 2-[benzhydrylsulfanyloxy-(4-methoxyphenyl)methyl]-5-nitrobenzoic acid?
2-[benzhydrylsulfanyloxy-(4-methoxyphenyl)methyl]-5-nitrobenzoic acid has a molecular weight of 501.56 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzhydrylsulfanyloxy-(4-methoxyphenyl)methyl]-5-nitrobenzoic acid is sourced from PubChem (CID 139993119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).