(4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate

C16H17ClO5S — CID 32938200

IUPAC(4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate
SMILESCCc1cc(OS(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl
InChIInChI=1S/C16H17ClO5S/c1-4-11-9-12(5-7-14(11)17)22-23(18,19)13-6-8-15(20-2)16(10-13)21-3/h5-10H,4H2,1-3H3
InChIKeyRRARSSQNBKYVIL-UHFFFAOYSA-N
MW356.83 g/mol
LogP3.69
Rot. Bonds6

About (4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate

(4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate (PubChem CID 32938200) has the molecular formula C16H17ClO5S and a molecular weight of 356.83 g/mol. Its IUPAC name is (4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate
PubChem CID32938200
Molecular FormulaC16H17ClO5S
Molecular Weight356.83 g/mol
Exact Mass356.05
IUPAC Name(4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate
SMILESCCc1cc(OS(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl
InChIInChI=1S/C16H17ClO5S/c1-4-11-9-12(5-7-14(11)17)22-23(18,19)13-6-8-15(20-2)16(10-13)21-3/h5-10H,4H2,1-3H3
InChIKeyRRARSSQNBKYVIL-UHFFFAOYSA-N
XLogP3.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate
CID 2192067
(2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate
CID 18086401
(4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate
CID 54523118
[3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate
CID 32939387
[6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate
CID 22903185
(2-bromophenyl) 3,4-dimethoxybenzenesulfonate
CID 7574268
(3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 71532410
2-(4-chloro-3-ethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 18074796
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate
CID 171336757
1-chloro-2-ethyl-4-[3-(4-methoxyphenoxy)propoxy]benzene
CID 30135289
3-chloro-N-(2,6-diethylphenyl)-4-methoxybenzenesulfonamide
CID 113098500
(4-ethylphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 39845883

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate?
The IUPAC name of (4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate (CID 32938200) is (4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate.
What is the SMILES notation for (4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate?
The canonical SMILES for (4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate is CCc1cc(OS(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl.
What is the InChIKey of (4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate?
The InChIKey is RRARSSQNBKYVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO5S/c1-4-11-9-12(5-7-14(11)17)22-23(18,19)13-6-8-15(20-2)16(10-13)21-3/h5-10H,4H2,1-3H3.
What are the key properties of (4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate?
(4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate has a molecular weight of 356.83 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate is sourced from PubChem (CID 32938200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).