dichloromethane;4-methylbenzenesulfonic acid

C8H10Cl2O3S — CID 158574203

IUPACdichloromethane;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.ClCCl
InChIInChI=1S/C7H8O3S.CH2Cl2/c1-6-2-4-7(5-3-6)11(8,9)10;2-1-3/h2-5H,1H3,(H,8,9,10);1H2
InChIKeyHSLOBCFVARKLLN-UHFFFAOYSA-N
MW257.14 g/mol
LogP2.66
Rot. Bonds1

About dichloromethane;4-methylbenzenesulfonic acid

dichloromethane;4-methylbenzenesulfonic acid (PubChem CID 158574203) has the molecular formula C8H10Cl2O3S and a molecular weight of 257.14 g/mol. Its IUPAC name is dichloromethane;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namedichloromethane;4-methylbenzenesulfonic acid
PubChem CID158574203
Molecular FormulaC8H10Cl2O3S
Molecular Weight257.14 g/mol
Exact Mass255.97
IUPAC Namedichloromethane;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.ClCCl
InChIInChI=1S/C7H8O3S.CH2Cl2/c1-6-2-4-7(5-3-6)11(8,9)10;2-1-3/h2-5H,1H3,(H,8,9,10);1H2
InChIKeyHSLOBCFVARKLLN-UHFFFAOYSA-N
XLogP2.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.14
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
CID 6330410
CID 6330410
bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol
CID 137365057

Frequently Asked Questions

What is the IUPAC name of dichloromethane;4-methylbenzenesulfonic acid?
The IUPAC name of dichloromethane;4-methylbenzenesulfonic acid (CID 158574203) is dichloromethane;4-methylbenzenesulfonic acid.
What is the SMILES notation for dichloromethane;4-methylbenzenesulfonic acid?
The canonical SMILES for dichloromethane;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.ClCCl.
What is the InChIKey of dichloromethane;4-methylbenzenesulfonic acid?
The InChIKey is HSLOBCFVARKLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.CH2Cl2/c1-6-2-4-7(5-3-6)11(8,9)10;2-1-3/h2-5H,1H3,(H,8,9,10);1H2.
What are the key properties of dichloromethane;4-methylbenzenesulfonic acid?
dichloromethane;4-methylbenzenesulfonic acid has a molecular weight of 257.14 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;4-methylbenzenesulfonic acid is sourced from PubChem (CID 158574203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).