2-(4-methylphenyl)sulfonyl-7-(4-nitrophenyl)heptanoic acid

C20H23NO6S — CID 23047957

IUPAC2-(4-methylphenyl)sulfonyl-7-(4-nitrophenyl)heptanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCCCCc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1
InChIInChI=1S/C20H23NO6S/c1-15-7-13-18(14-8-15)28(26,27)19(20(22)23)6-4-2-3-5-16-9-11-17(12-10-16)21(24)25/h7-14,19H,2-6H2,1H3,(H,22,23)
InChIKeyKBPAIDYYEORVSK-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.93
Rot. Bonds10

About 2-(4-methylphenyl)sulfonyl-7-(4-nitrophenyl)heptanoic acid

2-(4-methylphenyl)sulfonyl-7-(4-nitrophenyl)heptanoic acid (PubChem CID 23047957) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-7-(4-nitrophenyl)heptanoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-7-(4-nitrophenyl)heptanoic acid
PubChem CID23047957
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name2-(4-methylphenyl)sulfonyl-7-(4-nitrophenyl)heptanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCCCCc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1
InChIInChI=1S/C20H23NO6S/c1-15-7-13-18(14-8-15)28(26,27)19(20(22)23)6-4-2-3-5-16-9-11-17(12-10-16)21(24)25/h7-14,19H,2-6H2,1H3,(H,22,23)
InChIKeyKBPAIDYYEORVSK-UHFFFAOYSA-N
XLogP3.93
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-7-(4-nitrophenyl)heptanoic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-7-(4-nitrophenyl)heptanoic acid (CID 23047957) is 2-(4-methylphenyl)sulfonyl-7-(4-nitrophenyl)heptanoic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-7-(4-nitrophenyl)heptanoic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-7-(4-nitrophenyl)heptanoic acid is Cc1ccc(S(=O)(=O)C(CCCCCc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-7-(4-nitrophenyl)heptanoic acid?
The InChIKey is KBPAIDYYEORVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-15-7-13-18(14-8-15)28(26,27)19(20(22)23)6-4-2-3-5-16-9-11-17(12-10-16)21(24)25/h7-14,19H,2-6H2,1H3,(H,22,23).
What are the key properties of 2-(4-methylphenyl)sulfonyl-7-(4-nitrophenyl)heptanoic acid?
2-(4-methylphenyl)sulfonyl-7-(4-nitrophenyl)heptanoic acid has a molecular weight of 405.47 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-7-(4-nitrophenyl)heptanoic acid is sourced from PubChem (CID 23047957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).