4-(4-chloroheptan-2-yloxy)benzenesulfonic acid

C13H19ClO4S — CID 139938241

IUPAC4-(4-chloroheptan-2-yloxy)benzenesulfonic acid
SMILESCCCC(Cl)CC(C)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H19ClO4S/c1-3-4-11(14)9-10(2)18-12-5-7-13(8-6-12)19(15,16)17/h5-8,10-11H,3-4,9H2,1-2H3,(H,15,16,17)
InChIKeyDUKDGZONIAHPMV-UHFFFAOYSA-N
MW306.81 g/mol
LogP3.50
Rot. Bonds7

About 4-(4-chloroheptan-2-yloxy)benzenesulfonic acid

4-(4-chloroheptan-2-yloxy)benzenesulfonic acid (PubChem CID 139938241) has the molecular formula C13H19ClO4S and a molecular weight of 306.81 g/mol. Its IUPAC name is 4-(4-chloroheptan-2-yloxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(4-chloroheptan-2-yloxy)benzenesulfonic acid
PubChem CID139938241
Molecular FormulaC13H19ClO4S
Molecular Weight306.81 g/mol
Exact Mass306.07
IUPAC Name4-(4-chloroheptan-2-yloxy)benzenesulfonic acid
SMILESCCCC(Cl)CC(C)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H19ClO4S/c1-3-4-11(14)9-10(2)18-12-5-7-13(8-6-12)19(15,16)17/h5-8,10-11H,3-4,9H2,1-2H3,(H,15,16,17)
InChIKeyDUKDGZONIAHPMV-UHFFFAOYSA-N
XLogP3.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

sodium 4-(4-chloroheptan-2-yloxy)benzenesulfonate
CID 139938240
4-[(2S)-butan-2-yl]oxybenzenesulfonyl chloride
CID 98235111
4-ethoxybenzenesulfonic acid
CID 7013020
sodium;4-(2-chlorooctanoyloxy)benzenesulfonic acid;hydride
CID 173340109
sodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid
CID 173175626
2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid
CID 124632287
4-(3,5,5-trimethyl-2-oxohexoxy)benzenesulfonic acid
CID 142744487
4-(4-ethoxyphenyl)benzenesulfonic acid
CID 87969611
4-butan-2-yloxybenzoic acid
CID 5132695
4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid
CID 139842101
6-butan-2-yloxynaphthalene-2-sulfonyl chloride
CID 135175462
4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane
CID 173357078

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroheptan-2-yloxy)benzenesulfonic acid?
The IUPAC name of 4-(4-chloroheptan-2-yloxy)benzenesulfonic acid (CID 139938241) is 4-(4-chloroheptan-2-yloxy)benzenesulfonic acid.
What is the SMILES notation for 4-(4-chloroheptan-2-yloxy)benzenesulfonic acid?
The canonical SMILES for 4-(4-chloroheptan-2-yloxy)benzenesulfonic acid is CCCC(Cl)CC(C)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(4-chloroheptan-2-yloxy)benzenesulfonic acid?
The InChIKey is DUKDGZONIAHPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO4S/c1-3-4-11(14)9-10(2)18-12-5-7-13(8-6-12)19(15,16)17/h5-8,10-11H,3-4,9H2,1-2H3,(H,15,16,17).
What are the key properties of 4-(4-chloroheptan-2-yloxy)benzenesulfonic acid?
4-(4-chloroheptan-2-yloxy)benzenesulfonic acid has a molecular weight of 306.81 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroheptan-2-yloxy)benzenesulfonic acid is sourced from PubChem (CID 139938241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).