sodium (4-chloro-2-methylphenyl) sulfate

C7H6ClNaO4S — CID 169436162

IUPACsodium (4-chloro-2-methylphenyl) sulfate
SMILESCc1cc(Cl)ccc1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H7ClO4S.Na/c1-5-4-6(8)2-3-7(5)12-13(9,10)11;/h2-4H,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyVJJMRNGLUYIWPI-UHFFFAOYSA-M
MW244.63 g/mol
LogP-1.51
Rot. Bonds2

About sodium (4-chloro-2-methylphenyl) sulfate

sodium (4-chloro-2-methylphenyl) sulfate (PubChem CID 169436162) has the molecular formula C7H6ClNaO4S and a molecular weight of 244.63 g/mol. Its IUPAC name is sodium (4-chloro-2-methylphenyl) sulfate.

Molecular Properties

Compound Namesodium (4-chloro-2-methylphenyl) sulfate
PubChem CID169436162
Molecular FormulaC7H6ClNaO4S
Molecular Weight244.63 g/mol
Exact Mass243.96
IUPAC Namesodium (4-chloro-2-methylphenyl) sulfate
SMILESCc1cc(Cl)ccc1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H7ClO4S.Na/c1-5-4-6(8)2-3-7(5)12-13(9,10)11;/h2-4H,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyVJJMRNGLUYIWPI-UHFFFAOYSA-M
XLogP-1.51
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.63
LogP ≤ 5-1.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethylphenyl) 4-chlorobenzenesulfonate
CID 21210270
(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
CID 2193492
silver 2-(4-chloro-2-methylphenoxy)propanoate
CID 159374352
disodium;(4-sulfonatooxynaphthalen-1-yl) sulfate
CID 66863421
N-(4-chloro-2-methylphenyl)-4-methoxy-3-methylbenzenesulfonamide
CID 40727135
sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate
CID 157108260
4-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]benzenesulfonamide
CID 113102632
4-chloro-2-methyl-1-(2-methylphenoxy)benzene
CID 62706685
2-(4-chloro-2-methylphenoxy)benzaldehyde
CID 30054969
magnesium 2-(4-chloro-2-methylphenoxy)propanoate
CID 3015469
2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid
CID 154145035
4-chloro-2-methyl-1-(trifluoromethoxy)benzene;ethane
CID 143548597

Frequently Asked Questions

What is the IUPAC name of sodium (4-chloro-2-methylphenyl) sulfate?
The IUPAC name of sodium (4-chloro-2-methylphenyl) sulfate (CID 169436162) is sodium (4-chloro-2-methylphenyl) sulfate.
What is the SMILES notation for sodium (4-chloro-2-methylphenyl) sulfate?
The canonical SMILES for sodium (4-chloro-2-methylphenyl) sulfate is Cc1cc(Cl)ccc1OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (4-chloro-2-methylphenyl) sulfate?
The InChIKey is VJJMRNGLUYIWPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7ClO4S.Na/c1-5-4-6(8)2-3-7(5)12-13(9,10)11;/h2-4H,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium (4-chloro-2-methylphenyl) sulfate?
sodium (4-chloro-2-methylphenyl) sulfate has a molecular weight of 244.63 g/mol, XLogP of -1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-chloro-2-methylphenyl) sulfate is sourced from PubChem (CID 169436162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).