3-chloro-2,4-difluoro-5-sulfinobenzoic acid

C7H3ClF2O4S — CID 165454529

IUPAC3-chloro-2,4-difluoro-5-sulfinobenzoic acid
SMILESO=C(O)c1cc(S(=O)O)c(F)c(Cl)c1F
InChIInChI=1S/C7H3ClF2O4S/c8-4-5(9)2(7(11)12)1-3(6(4)10)15(13)14/h1H,(H,11,12)(H,13,14)
InChIKeyFCCYMSHFGOZMDT-UHFFFAOYSA-N
MW256.61 g/mol
LogP1.90
Rot. Bonds2

About 3-chloro-2,4-difluoro-5-sulfinobenzoic acid

3-chloro-2,4-difluoro-5-sulfinobenzoic acid (PubChem CID 165454529) has the molecular formula C7H3ClF2O4S and a molecular weight of 256.61 g/mol. Its IUPAC name is 3-chloro-2,4-difluoro-5-sulfinobenzoic acid.

Molecular Properties

Compound Name3-chloro-2,4-difluoro-5-sulfinobenzoic acid
PubChem CID165454529
Molecular FormulaC7H3ClF2O4S
Molecular Weight256.61 g/mol
Exact Mass255.94
IUPAC Name3-chloro-2,4-difluoro-5-sulfinobenzoic acid
SMILESO=C(O)c1cc(S(=O)O)c(F)c(Cl)c1F
InChIInChI=1S/C7H3ClF2O4S/c8-4-5(9)2(7(11)12)1-3(6(4)10)15(13)14/h1H,(H,11,12)(H,13,14)
InChIKeyFCCYMSHFGOZMDT-UHFFFAOYSA-N
XLogP1.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.61
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,4-difluoro-5-sulfinobenzoic acid?
The IUPAC name of 3-chloro-2,4-difluoro-5-sulfinobenzoic acid (CID 165454529) is 3-chloro-2,4-difluoro-5-sulfinobenzoic acid.
What is the SMILES notation for 3-chloro-2,4-difluoro-5-sulfinobenzoic acid?
The canonical SMILES for 3-chloro-2,4-difluoro-5-sulfinobenzoic acid is O=C(O)c1cc(S(=O)O)c(F)c(Cl)c1F.
What is the InChIKey of 3-chloro-2,4-difluoro-5-sulfinobenzoic acid?
The InChIKey is FCCYMSHFGOZMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF2O4S/c8-4-5(9)2(7(11)12)1-3(6(4)10)15(13)14/h1H,(H,11,12)(H,13,14).
What are the key properties of 3-chloro-2,4-difluoro-5-sulfinobenzoic acid?
3-chloro-2,4-difluoro-5-sulfinobenzoic acid has a molecular weight of 256.61 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,4-difluoro-5-sulfinobenzoic acid is sourced from PubChem (CID 165454529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).