[1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite

C10H13ClO3S — CID 57252152

IUPAC[1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite
SMILESCc1ccc(C(C)C(Cl)OS(=O)O)cc1
InChIInChI=1S/C10H13ClO3S/c1-7-3-5-9(6-4-7)8(2)10(11)14-15(12)13/h3-6,8,10H,1-2H3,(H,12,13)
InChIKeyMFNMANPJUCCVTM-UHFFFAOYSA-N
MW248.73 g/mol
LogP2.82
Rot. Bonds4

About [1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite

[1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite (PubChem CID 57252152) has the molecular formula C10H13ClO3S and a molecular weight of 248.73 g/mol. Its IUPAC name is [1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite.

Molecular Properties

Compound Name[1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite
PubChem CID57252152
Molecular FormulaC10H13ClO3S
Molecular Weight248.73 g/mol
Exact Mass248.03
IUPAC Name[1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite
SMILESCc1ccc(C(C)C(Cl)OS(=O)O)cc1
InChIInChI=1S/C10H13ClO3S/c1-7-3-5-9(6-4-7)8(2)10(11)14-15(12)13/h3-6,8,10H,1-2H3,(H,12,13)
InChIKeyMFNMANPJUCCVTM-UHFFFAOYSA-N
XLogP2.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)propyl hydrogen sulfite
CID 175051179
sulfino 2-(4-methylphenyl)propanoate
CID 91617236
1-(4-methylphenyl)ethanesulfinic acid
CID 57234781
[(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite
CID 91247596
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
1,1-dichloroethane;1,4-xylene
CID 70558607
methyl 2-hydroxy-3-(4-methylphenyl)butanoate
CID 66289000
[chloro(phenyl)methyl] hydrogen sulfite
CID 174463851
3-methyl-2-(4-methylphenyl)butanoyl chloride
CID 14359807
ethane;fluoro-(4-methylphenyl)methanesulfinic acid
CID 143524214
[2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite
CID 91541767
(1R,2R)-1-dimethoxyphosphoryl-2-(4-methylphenyl)propan-1-ol
CID 72715863

Frequently Asked Questions

What is the IUPAC name of [1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite?
The IUPAC name of [1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite (CID 57252152) is [1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite.
What is the SMILES notation for [1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite?
The canonical SMILES for [1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite is Cc1ccc(C(C)C(Cl)OS(=O)O)cc1.
What is the InChIKey of [1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite?
The InChIKey is MFNMANPJUCCVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3S/c1-7-3-5-9(6-4-7)8(2)10(11)14-15(12)13/h3-6,8,10H,1-2H3,(H,12,13).
What are the key properties of [1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite?
[1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite has a molecular weight of 248.73 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite is sourced from PubChem (CID 57252152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).