(4-chlorophenyl)-oxomethanesulfonic acid

C7H5ClO4S — CID 175508257

IUPAC(4-chlorophenyl)-oxomethanesulfonic acid
SMILESO=C(c1ccc(Cl)cc1)S(=O)(=O)O
InChIInChI=1S/C7H5ClO4S/c8-6-3-1-5(2-4-6)7(9)13(10,11)12/h1-4H,(H,10,11,12)
InChIKeyKAUJVNHWFXKDAX-UHFFFAOYSA-N
MW220.63 g/mol
LogP1.37
Rot. Bonds1

About (4-chlorophenyl)-oxomethanesulfonic acid

(4-chlorophenyl)-oxomethanesulfonic acid (PubChem CID 175508257) has the molecular formula C7H5ClO4S and a molecular weight of 220.63 g/mol. Its IUPAC name is (4-chlorophenyl)-oxomethanesulfonic acid.

Molecular Properties

Compound Name(4-chlorophenyl)-oxomethanesulfonic acid
PubChem CID175508257
Molecular FormulaC7H5ClO4S
Molecular Weight220.63 g/mol
Exact Mass219.96
IUPAC Name(4-chlorophenyl)-oxomethanesulfonic acid
SMILESO=C(c1ccc(Cl)cc1)S(=O)(=O)O
InChIInChI=1S/C7H5ClO4S/c8-6-3-1-5(2-4-6)7(9)13(10,11)12/h1-4H,(H,10,11,12)
InChIKeyKAUJVNHWFXKDAX-UHFFFAOYSA-N
XLogP1.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.63
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1,4-dichlorobenzene;sulfurochloridic acid
CID 19857624
1-(4-chlorophenyl)-2-methylsulfonylethanone
CID 2735795
4-chloro(13C)benzoic acid
CID 66995527
4-chloro(13C)benzamide
CID 175798194
4-chlorobenzamide
CID 12084
sodium N-(4-chlorobenzoyl)sulfamate
CID 23702299
cesium;4-chlorobenzoic acid;fluoride
CID 175696882
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179
4-(4-chlorophenyl)benzoyl iodide
CID 90184448
4-chlorobenzoic acid;molecular hydrogen
CID 175545154
cadmium;4-chlorobenzenesulfonic acid
CID 54603804
1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone
CID 64642371

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-oxomethanesulfonic acid?
The IUPAC name of (4-chlorophenyl)-oxomethanesulfonic acid (CID 175508257) is (4-chlorophenyl)-oxomethanesulfonic acid.
What is the SMILES notation for (4-chlorophenyl)-oxomethanesulfonic acid?
The canonical SMILES for (4-chlorophenyl)-oxomethanesulfonic acid is O=C(c1ccc(Cl)cc1)S(=O)(=O)O.
What is the InChIKey of (4-chlorophenyl)-oxomethanesulfonic acid?
The InChIKey is KAUJVNHWFXKDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO4S/c8-6-3-1-5(2-4-6)7(9)13(10,11)12/h1-4H,(H,10,11,12).
What are the key properties of (4-chlorophenyl)-oxomethanesulfonic acid?
(4-chlorophenyl)-oxomethanesulfonic acid has a molecular weight of 220.63 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-oxomethanesulfonic acid is sourced from PubChem (CID 175508257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).