3-(4-chloronaphthalen-1-yl)sulfonylsulfonylbenzoic acid

C17H11ClO6S2 — CID 70863015

IUPAC3-(4-chloronaphthalen-1-yl)sulfonylsulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)S(=O)(=O)c2ccc(Cl)c3ccccc23)c1
InChIInChI=1S/C17H11ClO6S2/c18-15-8-9-16(14-7-2-1-6-13(14)15)26(23,24)25(21,22)12-5-3-4-11(10-12)17(19)20/h1-10H,(H,19,20)
InChIKeyQENQWHLFRRCTRM-UHFFFAOYSA-N
MW410.86 g/mol
LogP3.35
Rot. Bonds4

About 3-(4-chloronaphthalen-1-yl)sulfonylsulfonylbenzoic acid

3-(4-chloronaphthalen-1-yl)sulfonylsulfonylbenzoic acid (PubChem CID 70863015) has the molecular formula C17H11ClO6S2 and a molecular weight of 410.86 g/mol. Its IUPAC name is 3-(4-chloronaphthalen-1-yl)sulfonylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(4-chloronaphthalen-1-yl)sulfonylsulfonylbenzoic acid
PubChem CID70863015
Molecular FormulaC17H11ClO6S2
Molecular Weight410.86 g/mol
Exact Mass409.97
IUPAC Name3-(4-chloronaphthalen-1-yl)sulfonylsulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)S(=O)(=O)c2ccc(Cl)c3ccccc23)c1
InChIInChI=1S/C17H11ClO6S2/c18-15-8-9-16(14-7-2-1-6-13(14)15)26(23,24)25(21,22)12-5-3-4-11(10-12)17(19)20/h1-10H,(H,19,20)
InChIKeyQENQWHLFRRCTRM-UHFFFAOYSA-N
XLogP3.35
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloronaphthalen-1-yl)sulfonylsulfonylbenzoic acid?
The IUPAC name of 3-(4-chloronaphthalen-1-yl)sulfonylsulfonylbenzoic acid (CID 70863015) is 3-(4-chloronaphthalen-1-yl)sulfonylsulfonylbenzoic acid.
What is the SMILES notation for 3-(4-chloronaphthalen-1-yl)sulfonylsulfonylbenzoic acid?
The canonical SMILES for 3-(4-chloronaphthalen-1-yl)sulfonylsulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)S(=O)(=O)c2ccc(Cl)c3ccccc23)c1.
What is the InChIKey of 3-(4-chloronaphthalen-1-yl)sulfonylsulfonylbenzoic acid?
The InChIKey is QENQWHLFRRCTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO6S2/c18-15-8-9-16(14-7-2-1-6-13(14)15)26(23,24)25(21,22)12-5-3-4-11(10-12)17(19)20/h1-10H,(H,19,20).
What are the key properties of 3-(4-chloronaphthalen-1-yl)sulfonylsulfonylbenzoic acid?
3-(4-chloronaphthalen-1-yl)sulfonylsulfonylbenzoic acid has a molecular weight of 410.86 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloronaphthalen-1-yl)sulfonylsulfonylbenzoic acid is sourced from PubChem (CID 70863015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).