(3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C10H3Cl2F9O3S — CID 162537534

IUPAC(3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1cc(Cl)cc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H3Cl2F9O3S/c11-4-1-5(12)3-6(2-4)24-25(22,23)10(20,21)8(15,16)7(13,14)9(17,18)19/h1-3H
InChIKeyICHGUGBLIVTPQE-UHFFFAOYSA-N
MW445.09 g/mol
LogP5.13
Rot. Bonds5

About (3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 162537534) has the molecular formula C10H3Cl2F9O3S and a molecular weight of 445.09 g/mol. Its IUPAC name is (3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID162537534
Molecular FormulaC10H3Cl2F9O3S
Molecular Weight445.09 g/mol
Exact Mass443.90
IUPAC Name(3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1cc(Cl)cc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H3Cl2F9O3S/c11-4-1-5(12)3-6(2-4)24-25(22,23)10(20,21)8(15,16)7(13,14)9(17,18)19/h1-3H
InChIKeyICHGUGBLIVTPQE-UHFFFAOYSA-N
XLogP5.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.09
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 13168749
(4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10740082
(4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 11385514
(3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10815295
diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate
CID 162534889
(4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 100964574
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosane-1-sulfonate
CID 88836150
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid
CID 71392583
[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium
CID 87293619
[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5-dimethylphenyl]-dimethylsulfanium
CID 87902299
[2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 71519997
sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87639671

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 162537534) is (3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1cc(Cl)cc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is ICHGUGBLIVTPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3Cl2F9O3S/c11-4-1-5(12)3-6(2-4)24-25(22,23)10(20,21)8(15,16)7(13,14)9(17,18)19/h1-3H.
What are the key properties of (3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 445.09 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 162537534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).