(4-chlorophenyl) 2-phenylethanesulfonate

C14H13ClO3S — CID 14572616

IUPAC(4-chlorophenyl) 2-phenylethanesulfonate
SMILESO=S(=O)(CCc1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClO3S/c15-13-6-8-14(9-7-13)18-19(16,17)11-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyCONLQVBPDLBQCU-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.29
Rot. Bonds5

About (4-chlorophenyl) 2-phenylethanesulfonate

(4-chlorophenyl) 2-phenylethanesulfonate (PubChem CID 14572616) has the molecular formula C14H13ClO3S and a molecular weight of 296.78 g/mol. Its IUPAC name is (4-chlorophenyl) 2-phenylethanesulfonate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-phenylethanesulfonate
PubChem CID14572616
Molecular FormulaC14H13ClO3S
Molecular Weight296.78 g/mol
Exact Mass296.03
IUPAC Name(4-chlorophenyl) 2-phenylethanesulfonate
SMILESO=S(=O)(CCc1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClO3S/c15-13-6-8-14(9-7-13)18-19(16,17)11-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyCONLQVBPDLBQCU-UHFFFAOYSA-N
XLogP3.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-phenoxyphenyl) 2-phenylethanesulfonate
CID 4012285
naphthalen-2-yl 2-phenylethanesulfonate
CID 3594047
(4-chlorophenyl) 2-chloroethanesulfonate
CID 13193323
[4-(hydrazinecarbonyl)phenyl] 2-phenylethanesulfonate
CID 3678655
2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid
CID 88738798
diphenyl ethane-1,2-disulfonate
CID 4219954
(3-iodophenyl) 2-phenylethanesulfonate
CID 47315670
[4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate
CID 60538267
iodo 2-phenylethanesulfonate
CID 141112616
[4-(6-phenylhexoxy)phenyl] propane-1-sulfonate
CID 22073315
(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate
CID 2799692
[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536539

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-phenylethanesulfonate?
The IUPAC name of (4-chlorophenyl) 2-phenylethanesulfonate (CID 14572616) is (4-chlorophenyl) 2-phenylethanesulfonate.
What is the SMILES notation for (4-chlorophenyl) 2-phenylethanesulfonate?
The canonical SMILES for (4-chlorophenyl) 2-phenylethanesulfonate is O=S(=O)(CCc1ccccc1)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 2-phenylethanesulfonate?
The InChIKey is CONLQVBPDLBQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3S/c15-13-6-8-14(9-7-13)18-19(16,17)11-10-12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of (4-chlorophenyl) 2-phenylethanesulfonate?
(4-chlorophenyl) 2-phenylethanesulfonate has a molecular weight of 296.78 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-phenylethanesulfonate is sourced from PubChem (CID 14572616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).