4-chloro-2-[(1,1-dioxothian-4-yl)-sulfinoamino]benzoic acid

C12H14ClNO6S2 — CID 175094536

IUPAC4-chloro-2-[(1,1-dioxothian-4-yl)-sulfinoamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1N(C1CCS(=O)(=O)CC1)S(=O)O
InChIInChI=1S/C12H14ClNO6S2/c13-8-1-2-10(12(15)16)11(7-8)14(21(17)18)9-3-5-22(19,20)6-4-9/h1-2,7,9H,3-6H2,(H,15,16)(H,17,18)
InChIKeyPSNUBYMCLOLMHS-UHFFFAOYSA-N
MW367.83 g/mol
LogP1.56
Rot. Bonds4

About 4-chloro-2-[(1,1-dioxothian-4-yl)-sulfinoamino]benzoic acid

4-chloro-2-[(1,1-dioxothian-4-yl)-sulfinoamino]benzoic acid (PubChem CID 175094536) has the molecular formula C12H14ClNO6S2 and a molecular weight of 367.83 g/mol. Its IUPAC name is 4-chloro-2-[(1,1-dioxothian-4-yl)-sulfinoamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(1,1-dioxothian-4-yl)-sulfinoamino]benzoic acid
PubChem CID175094536
Molecular FormulaC12H14ClNO6S2
Molecular Weight367.83 g/mol
Exact Mass367.00
IUPAC Name4-chloro-2-[(1,1-dioxothian-4-yl)-sulfinoamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1N(C1CCS(=O)(=O)CC1)S(=O)O
InChIInChI=1S/C12H14ClNO6S2/c13-8-1-2-10(12(15)16)11(7-8)14(21(17)18)9-3-5-22(19,20)6-4-9/h1-2,7,9H,3-6H2,(H,15,16)(H,17,18)
InChIKeyPSNUBYMCLOLMHS-UHFFFAOYSA-N
XLogP1.56
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1,1-dioxothian-4-yl)-sulfinoamino]benzoic acid?
The IUPAC name of 4-chloro-2-[(1,1-dioxothian-4-yl)-sulfinoamino]benzoic acid (CID 175094536) is 4-chloro-2-[(1,1-dioxothian-4-yl)-sulfinoamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(1,1-dioxothian-4-yl)-sulfinoamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(1,1-dioxothian-4-yl)-sulfinoamino]benzoic acid is O=C(O)c1ccc(Cl)cc1N(C1CCS(=O)(=O)CC1)S(=O)O.
What is the InChIKey of 4-chloro-2-[(1,1-dioxothian-4-yl)-sulfinoamino]benzoic acid?
The InChIKey is PSNUBYMCLOLMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO6S2/c13-8-1-2-10(12(15)16)11(7-8)14(21(17)18)9-3-5-22(19,20)6-4-9/h1-2,7,9H,3-6H2,(H,15,16)(H,17,18).
What are the key properties of 4-chloro-2-[(1,1-dioxothian-4-yl)-sulfinoamino]benzoic acid?
4-chloro-2-[(1,1-dioxothian-4-yl)-sulfinoamino]benzoic acid has a molecular weight of 367.83 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1,1-dioxothian-4-yl)-sulfinoamino]benzoic acid is sourced from PubChem (CID 175094536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).