1-[(4-chlorophenyl)methylsulfonyl]-3-prop-2-enoxypropan-2-ol

C13H17ClO4S — CID 2843177

IUPAC1-[(4-chlorophenyl)methylsulfonyl]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO4S/c1-2-7-18-8-13(15)10-19(16,17)9-11-3-5-12(14)6-4-11/h2-6,13,15H,1,7-10H2
InChIKeyKKWFBKLYOUOOQH-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.82
Rot. Bonds8

About 1-[(4-chlorophenyl)methylsulfonyl]-3-prop-2-enoxypropan-2-ol

1-[(4-chlorophenyl)methylsulfonyl]-3-prop-2-enoxypropan-2-ol (PubChem CID 2843177) has the molecular formula C13H17ClO4S and a molecular weight of 304.80 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfonyl]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfonyl]-3-prop-2-enoxypropan-2-ol
PubChem CID2843177
Molecular FormulaC13H17ClO4S
Molecular Weight304.80 g/mol
Exact Mass304.05
IUPAC Name1-[(4-chlorophenyl)methylsulfonyl]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO4S/c1-2-7-18-8-13(15)10-19(16,17)9-11-3-5-12(14)6-4-11/h2-6,13,15H,1,7-10H2
InChIKeyKKWFBKLYOUOOQH-UHFFFAOYSA-N
XLogP1.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-3-prop-2-enoxypropan-2-ol (CID 2843177) is 1-[(4-chlorophenyl)methylsulfonyl]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfonyl]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfonyl]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CS(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfonyl]-3-prop-2-enoxypropan-2-ol?
The InChIKey is KKWFBKLYOUOOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-2-7-18-8-13(15)10-19(16,17)9-11-3-5-12(14)6-4-11/h2-6,13,15H,1,7-10H2.
What are the key properties of 1-[(4-chlorophenyl)methylsulfonyl]-3-prop-2-enoxypropan-2-ol?
1-[(4-chlorophenyl)methylsulfonyl]-3-prop-2-enoxypropan-2-ol has a molecular weight of 304.80 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfonyl]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 2843177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).