1-chloropentane;2-methylbenzenesulfonic acid

C12H19ClO3S — CID 174931288

IUPAC1-chloropentane;2-methylbenzenesulfonic acid
SMILESCCCCCCl.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H8O3S.C5H11Cl/c1-6-4-2-3-5-7(6)11(8,9)10;1-2-3-4-5-6/h2-5H,1H3,(H,8,9,10);2-5H2,1H3
InChIKeyCYZSDDWYNMXYCZ-UHFFFAOYSA-N
MW278.80 g/mol
LogP3.66
Rot. Bonds4

About 1-chloropentane;2-methylbenzenesulfonic acid

1-chloropentane;2-methylbenzenesulfonic acid (PubChem CID 174931288) has the molecular formula C12H19ClO3S and a molecular weight of 278.80 g/mol. Its IUPAC name is 1-chloropentane;2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-chloropentane;2-methylbenzenesulfonic acid
PubChem CID174931288
Molecular FormulaC12H19ClO3S
Molecular Weight278.80 g/mol
Exact Mass278.07
IUPAC Name1-chloropentane;2-methylbenzenesulfonic acid
SMILESCCCCCCl.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H8O3S.C5H11Cl/c1-6-4-2-3-5-7(6)11(8,9)10;1-2-3-4-5-6/h2-5H,1H3,(H,8,9,10);2-5H2,1H3
InChIKeyCYZSDDWYNMXYCZ-UHFFFAOYSA-N
XLogP3.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.80
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 175269742
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2-methylbenzenesulfonic acid;sulfur trioxide
CID 158380582
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Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;2-methylbenzenesulfonic acid?
The IUPAC name of 1-chloropentane;2-methylbenzenesulfonic acid (CID 174931288) is 1-chloropentane;2-methylbenzenesulfonic acid.
What is the SMILES notation for 1-chloropentane;2-methylbenzenesulfonic acid?
The canonical SMILES for 1-chloropentane;2-methylbenzenesulfonic acid is CCCCCCl.Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 1-chloropentane;2-methylbenzenesulfonic acid?
The InChIKey is CYZSDDWYNMXYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H11Cl/c1-6-4-2-3-5-7(6)11(8,9)10;1-2-3-4-5-6/h2-5H,1H3,(H,8,9,10);2-5H2,1H3.
What are the key properties of 1-chloropentane;2-methylbenzenesulfonic acid?
1-chloropentane;2-methylbenzenesulfonic acid has a molecular weight of 278.80 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;2-methylbenzenesulfonic acid is sourced from PubChem (CID 174931288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).