[3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol

C12H17ClO4S — CID 65098173

IUPAC[3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol
SMILESCCS(=O)(=O)CCCOc1ccc(CO)cc1Cl
InChIInChI=1S/C12H17ClO4S/c1-2-18(15,16)7-3-6-17-12-5-4-10(9-14)8-11(12)13/h4-5,8,14H,2-3,6-7,9H2,1H3
InChIKeyGZCQTFCORQZCLS-UHFFFAOYSA-N
MW292.78 g/mol
LogP2.04
Rot. Bonds7

About [3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol

[3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol (PubChem CID 65098173) has the molecular formula C12H17ClO4S and a molecular weight of 292.78 g/mol. Its IUPAC name is [3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol.

Molecular Properties

Compound Name[3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol
PubChem CID65098173
Molecular FormulaC12H17ClO4S
Molecular Weight292.78 g/mol
Exact Mass292.05
IUPAC Name[3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol
SMILESCCS(=O)(=O)CCCOc1ccc(CO)cc1Cl
InChIInChI=1S/C12H17ClO4S/c1-2-18(15,16)7-3-6-17-12-5-4-10(9-14)8-11(12)13/h4-5,8,14H,2-3,6-7,9H2,1H3
InChIKeyGZCQTFCORQZCLS-UHFFFAOYSA-N
XLogP2.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.78
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol
CID 107690484
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386
[3-chloro-4-(4-methoxybutoxy)phenyl]methanol
CID 115777024
[3-chloro-4-(2-ethoxyethoxy)phenyl]methanol
CID 55031367
[3-chloro-4-(4-methylpentoxy)phenyl]methanol
CID 83159020
3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide
CID 65093024
[3-chloro-4-(2-propoxyphenoxy)phenyl]methanol
CID 81151158
4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene
CID 65092693
1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene
CID 106726569
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380
1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol
CID 107263397
2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene
CID 63052658

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol?
The IUPAC name of [3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol (CID 65098173) is [3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol.
What is the SMILES notation for [3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol?
The canonical SMILES for [3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol is CCS(=O)(=O)CCCOc1ccc(CO)cc1Cl.
What is the InChIKey of [3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol?
The InChIKey is GZCQTFCORQZCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO4S/c1-2-18(15,16)7-3-6-17-12-5-4-10(9-14)8-11(12)13/h4-5,8,14H,2-3,6-7,9H2,1H3.
What are the key properties of [3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol?
[3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol has a molecular weight of 292.78 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol is sourced from PubChem (CID 65098173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).