7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid

C19H20ClNO6S — CID 23047733

IUPAC7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid
SMILESO=C(O)C(CCCCCc1ccc(Cl)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20ClNO6S/c20-15-8-6-14(7-9-15)4-2-1-3-5-18(19(22)23)28(26,27)17-12-10-16(11-13-17)21(24)25/h6-13,18H,1-5H2,(H,22,23)
InChIKeyQUCXRDLHJBDWGY-UHFFFAOYSA-N
MW425.89 g/mol
LogP4.28
Rot. Bonds10

About 7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid

7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid (PubChem CID 23047733) has the molecular formula C19H20ClNO6S and a molecular weight of 425.89 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid
PubChem CID23047733
Molecular FormulaC19H20ClNO6S
Molecular Weight425.89 g/mol
Exact Mass425.07
IUPAC Name7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid
SMILESO=C(O)C(CCCCCc1ccc(Cl)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20ClNO6S/c20-15-8-6-14(7-9-15)4-2-1-3-5-18(19(22)23)28(26,27)17-12-10-16(11-13-17)21(24)25/h6-13,18H,1-5H2,(H,22,23)
InChIKeyQUCXRDLHJBDWGY-UHFFFAOYSA-N
XLogP4.28
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 54.28
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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Related Compounds

7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid
CID 23047844
2-(benzenesulfonyl)-10-phenyldecanoic acid
CID 23047834
2-[4-(4-chlorophenyl)butyl]propanedioic acid
CID 135387064
7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047702
2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid
CID 23047891
7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047726
3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid
CID 170034710
2-(4-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79430528
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
CID 70381437
CID 70381437
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653
6-(4-nitrophenyl)hexane-1-thiol
CID 10586091

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid?
The IUPAC name of 7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid (CID 23047733) is 7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid.
What is the SMILES notation for 7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid?
The canonical SMILES for 7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid is O=C(O)C(CCCCCc1ccc(Cl)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid?
The InChIKey is QUCXRDLHJBDWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO6S/c20-15-8-6-14(7-9-15)4-2-1-3-5-18(19(22)23)28(26,27)17-12-10-16(11-13-17)21(24)25/h6-13,18H,1-5H2,(H,22,23).
What are the key properties of 7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid?
7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid has a molecular weight of 425.89 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid is sourced from PubChem (CID 23047733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).