sodium (4-chlorophenyl)methanesulfonate

C7H6ClNaO3S — CID 23691083

IUPACsodium (4-chlorophenyl)methanesulfonate
SMILESO=S(=O)([O-])Cc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C7H7ClO3S.Na/c8-7-3-1-6(2-4-7)5-12(9,10)11;/h1-4H,5H2,(H,9,10,11);/q;+1/p-1
InChIKeyPHIAWSVYVKCQKZ-UHFFFAOYSA-M
MW228.63 g/mol
LogP-1.61
Rot. Bonds2

About sodium (4-chlorophenyl)methanesulfonate

sodium (4-chlorophenyl)methanesulfonate (PubChem CID 23691083) has the molecular formula C7H6ClNaO3S and a molecular weight of 228.63 g/mol. Its IUPAC name is sodium (4-chlorophenyl)methanesulfonate.

Molecular Properties

Compound Namesodium (4-chlorophenyl)methanesulfonate
PubChem CID23691083
Molecular FormulaC7H6ClNaO3S
Molecular Weight228.63 g/mol
Exact Mass227.96
IUPAC Namesodium (4-chlorophenyl)methanesulfonate
SMILESO=S(=O)([O-])Cc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C7H7ClO3S.Na/c8-7-3-1-6(2-4-7)5-12(9,10)11;/h1-4H,5H2,(H,9,10,11);/q;+1/p-1
InChIKeyPHIAWSVYVKCQKZ-UHFFFAOYSA-M
XLogP-1.61
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium chloro-[4-(sulfonatomethyl)phenyl]mercury
CID 23719479
(4-chlorophenyl)methanesulfonic acid
CID 13354140
1-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)phenyl]methylsulfonylmethyl]benzene
CID 141025901
3-(4-chlorophenyl)propane-1-sulfonate
CID 23047341
cerium(3+);phenylmethanesulfonate
CID 141496553
sodium (4-benzoylphenyl)methanesulfonate
CID 23668166
sodium (3,4-dihydroxyphenyl)methanesulfonate
CID 23706992
sodium (4-chloroanilino)methanesulfonate
CID 23681854
potassium pyridin-4-ylmethanesulfonate
CID 23670674
sodium [4-(methylcarbamoyl)phenyl]methanesulfonate
CID 59940234
1-methylpyridin-1-ium;phenylmethanesulfonate
CID 141072222
1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene
CID 69170163

Frequently Asked Questions

What is the IUPAC name of sodium (4-chlorophenyl)methanesulfonate?
The IUPAC name of sodium (4-chlorophenyl)methanesulfonate (CID 23691083) is sodium (4-chlorophenyl)methanesulfonate.
What is the SMILES notation for sodium (4-chlorophenyl)methanesulfonate?
The canonical SMILES for sodium (4-chlorophenyl)methanesulfonate is O=S(=O)([O-])Cc1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium (4-chlorophenyl)methanesulfonate?
The InChIKey is PHIAWSVYVKCQKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7ClO3S.Na/c8-7-3-1-6(2-4-7)5-12(9,10)11;/h1-4H,5H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium (4-chlorophenyl)methanesulfonate?
sodium (4-chlorophenyl)methanesulfonate has a molecular weight of 228.63 g/mol, XLogP of -1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-chlorophenyl)methanesulfonate is sourced from PubChem (CID 23691083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).