1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate

C18H15F2O3S- — CID 153282818

IUPAC1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C18H16F2O3S/c19-18(20,24(21,22)23)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16/h1-8,11,16-17H,9-10H2,(H,21,22,23)/p-1
InChIKeyKGHNORXSLCWKCP-UHFFFAOYSA-M
MW349.38 g/mol
LogP3.81
Rot. Bonds3

About 1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate

1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate (PubChem CID 153282818) has the molecular formula C18H15F2O3S- and a molecular weight of 349.38 g/mol. Its IUPAC name is 1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate
PubChem CID153282818
Molecular FormulaC18H15F2O3S-
Molecular Weight349.38 g/mol
Exact Mass349.07
IUPAC Name1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C18H16F2O3S/c19-18(20,24(21,22)23)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16/h1-8,11,16-17H,9-10H2,(H,21,22,23)/p-1
InChIKeyKGHNORXSLCWKCP-UHFFFAOYSA-M
XLogP3.81
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

15,16-Bis(difluoromethylidene)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 134942827
(13-Hydroxy-13lambda4-selenahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl) 2,2,2-trifluoroethanesulfonate
CID 134991037
(E,2R)-2-phenanthren-9-yl-4-phenylbut-3-ene-1-sulfonyl fluoride
CID 168345226
13-Hydroxy-13-selenoniahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene;2,2,2-trifluoroethanesulfonate
CID 176443231
4-(Trifluoromethyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
CID 287407
16-Methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-sulfonyl fluoride
CID 300251
Bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 18402786
2-(9,10-Dihydrophenanthren-1-yl)-1,1,1-trifluoropropane-2-sulfonic acid
CID 20038914
Dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22389814
Dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22389909
Bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22625498
Bis(4-cyclohexylphenyl)iodanium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
CID 22625550

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate (CID 153282818) is 1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate is O=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of 1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate?
The InChIKey is KGHNORXSLCWKCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16F2O3S/c19-18(20,24(21,22)23)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16/h1-8,11,16-17H,9-10H2,(H,21,22,23)/p-1.
What are the key properties of 1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate?
1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate has a molecular weight of 349.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate is sourced from PubChem (CID 153282818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).