4-chlorosulfanylbenzoic acid

C7H5ClO2S — CID 22560980

IUPAC4-chlorosulfanylbenzoic acid
SMILESO=C(O)c1ccc(SCl)cc1
InChIInChI=1S/C7H5ClO2S/c8-11-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKeyVYLGCYVHKBHYGQ-UHFFFAOYSA-N
MW188.63 g/mol
LogP2.63
Rot. Bonds2

About 4-chlorosulfanylbenzoic acid

4-chlorosulfanylbenzoic acid (PubChem CID 22560980) has the molecular formula C7H5ClO2S and a molecular weight of 188.63 g/mol. Its IUPAC name is 4-chlorosulfanylbenzoic acid.

Molecular Properties

Compound Name4-chlorosulfanylbenzoic acid
PubChem CID22560980
Molecular FormulaC7H5ClO2S
Molecular Weight188.63 g/mol
Exact Mass187.97
IUPAC Name4-chlorosulfanylbenzoic acid
SMILESO=C(O)c1ccc(SCl)cc1
InChIInChI=1S/C7H5ClO2S/c8-11-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKeyVYLGCYVHKBHYGQ-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.63
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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oxophosphane;terephthalic acid
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CID 157415014
zinc;oxygen(2-);terephthalic acid
CID 68542267
silver;terephthalic acid;zinc
CID 88512761
ethene;terephthalic acid
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cobalt;nickel;terephthalic acid
CID 175016500
4-(methyldisulfanyl)benzoic acid
CID 88509406

Frequently Asked Questions

What is the IUPAC name of 4-chlorosulfanylbenzoic acid?
The IUPAC name of 4-chlorosulfanylbenzoic acid (CID 22560980) is 4-chlorosulfanylbenzoic acid.
What is the SMILES notation for 4-chlorosulfanylbenzoic acid?
The canonical SMILES for 4-chlorosulfanylbenzoic acid is O=C(O)c1ccc(SCl)cc1.
What is the InChIKey of 4-chlorosulfanylbenzoic acid?
The InChIKey is VYLGCYVHKBHYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2S/c8-11-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10).
What are the key properties of 4-chlorosulfanylbenzoic acid?
4-chlorosulfanylbenzoic acid has a molecular weight of 188.63 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorosulfanylbenzoic acid is sourced from PubChem (CID 22560980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).