(4-chlorophenyl)methanesulfonic acid

C7H7ClO3S — CID 13354140

IUPAC(4-chlorophenyl)methanesulfonic acid
SMILESO=S(=O)(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C7H7ClO3S/c8-7-3-1-6(2-4-7)5-12(9,10)11/h1-4H,5H2,(H,9,10,11)
InChIKeyVYOCAQNWUMDGNH-UHFFFAOYSA-N
MW206.65 g/mol
LogP1.73
Rot. Bonds2

About (4-chlorophenyl)methanesulfonic acid

(4-chlorophenyl)methanesulfonic acid (PubChem CID 13354140) has the molecular formula C7H7ClO3S and a molecular weight of 206.65 g/mol. Its IUPAC name is (4-chlorophenyl)methanesulfonic acid.

Molecular Properties

Compound Name(4-chlorophenyl)methanesulfonic acid
PubChem CID13354140
Molecular FormulaC7H7ClO3S
Molecular Weight206.65 g/mol
Exact Mass205.98
IUPAC Name(4-chlorophenyl)methanesulfonic acid
SMILESO=S(=O)(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C7H7ClO3S/c8-7-3-1-6(2-4-7)5-12(9,10)11/h1-4H,5H2,(H,9,10,11)
InChIKeyVYOCAQNWUMDGNH-UHFFFAOYSA-N
XLogP1.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.65
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)phenyl]methylsulfonylmethyl]benzene
CID 141025901
azulen-6-ylmethanesulfonic acid
CID 150416907
sodium (4-chlorophenyl)methanesulfonate
CID 23691083
1,4-dichlorobenzene;sulfurochloridic acid
CID 19857624
phenylmethanesulfonic acid;phosphane
CID 173374603
alumane;phenylmethanesulfonic acid
CID 174435213
(4-trihydroxysilylphenyl)methanesulfonic acid
CID 71403277
(4-chlorophenyl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 18779913
2-[(4-chlorophenyl)methylsulfonimidoyl]acetic acid
CID 112540590
[4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid
CID 141423589
3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol
CID 111469865
3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid
CID 83329287

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methanesulfonic acid?
The IUPAC name of (4-chlorophenyl)methanesulfonic acid (CID 13354140) is (4-chlorophenyl)methanesulfonic acid.
What is the SMILES notation for (4-chlorophenyl)methanesulfonic acid?
The canonical SMILES for (4-chlorophenyl)methanesulfonic acid is O=S(=O)(O)Cc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methanesulfonic acid?
The InChIKey is VYOCAQNWUMDGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO3S/c8-7-3-1-6(2-4-7)5-12(9,10)11/h1-4H,5H2,(H,9,10,11).
What are the key properties of (4-chlorophenyl)methanesulfonic acid?
(4-chlorophenyl)methanesulfonic acid has a molecular weight of 206.65 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methanesulfonic acid is sourced from PubChem (CID 13354140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).