(4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate

C10H12Cl2O4S — CID 13193334

IUPAC(4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate
SMILESCOc1ccc(OS(=O)(=O)CC(Cl)CCl)cc1
InChIInChI=1S/C10H12Cl2O4S/c1-15-9-2-4-10(5-3-9)16-17(13,14)7-8(12)6-11/h2-5,8H,6-7H2,1H3
InChIKeyRXUICUSRPRPQAV-UHFFFAOYSA-N
MW299.18 g/mol
LogP2.25
Rot. Bonds6

About (4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate

(4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate (PubChem CID 13193334) has the molecular formula C10H12Cl2O4S and a molecular weight of 299.18 g/mol. Its IUPAC name is (4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate
PubChem CID13193334
Molecular FormulaC10H12Cl2O4S
Molecular Weight299.18 g/mol
Exact Mass297.98
IUPAC Name(4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate
SMILESCOc1ccc(OS(=O)(=O)CC(Cl)CCl)cc1
InChIInChI=1S/C10H12Cl2O4S/c1-15-9-2-4-10(5-3-9)16-17(13,14)7-8(12)6-11/h2-5,8H,6-7H2,1H3
InChIKeyRXUICUSRPRPQAV-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxyphenyl) hydroxymethanesulfonate
CID 140999217
(4-methoxyphenyl) 2-methylprop-2-ene-1-sulfonate
CID 71390856
(4-methylsulfonyloxyphenyl) chloromethanesulfonate
CID 15611778
3,4-dichlorobutyl 4-methoxybenzoate
CID 164744091
N-(1-chlorobutan-2-yl)-4-methoxybenzenesulfonamide
CID 65033930
4-(2-methylpropylsulfonyloxy)benzoic acid
CID 121309371
1-chloro-4-methoxybenzene;sulfuryl dichloride
CID 87177696
1-[chloro(methoxy)methyl]-4-methoxybenzene
CID 15657443
2-chloro-1-(4-methoxyphenyl)ethanol
CID 12862876
(4-hydroxyphenyl) chloromethanesulfonate
CID 14479818
(4-methoxyphenoxy)-(4-methoxyphenyl)-oxo-sulfanylidene-λ6-sulfane
CID 102121635
(4-methoxyphenyl) (1-ethoxycyclobutyl)methanesulfonate
CID 126828201

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate?
The IUPAC name of (4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate (CID 13193334) is (4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate.
What is the SMILES notation for (4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate?
The canonical SMILES for (4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate is COc1ccc(OS(=O)(=O)CC(Cl)CCl)cc1.
What is the InChIKey of (4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate?
The InChIKey is RXUICUSRPRPQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O4S/c1-15-9-2-4-10(5-3-9)16-17(13,14)7-8(12)6-11/h2-5,8H,6-7H2,1H3.
What are the key properties of (4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate?
(4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate has a molecular weight of 299.18 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate is sourced from PubChem (CID 13193334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).