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

C18H16F2O3S — CID 134552008

IUPAC1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonic acid
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)
InChIKeyKGHNORXSLCWKCP-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.15
Rot. Bonds3

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

1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonic acid (PubChem CID 134552008) has the molecular formula C18H16F2O3S and a molecular weight of 350.39 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)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonic acid
PubChem CID134552008
Molecular FormulaC18H16F2O3S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Name1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonic acid
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)
InChIKeyKGHNORXSLCWKCP-UHFFFAOYSA-N
XLogP4.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Difluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid
CID 46230200
Difluoro(naphthalen-2-yl)methanesulfonate
CID 10706701
(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
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
Binaphthyl-methanesulfonic acid
CID 88665141
16-Methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-sulfonyl fluoride
CID 300251
2-(9,10-Dihydrophenanthren-1-yl)-1,1,1-trifluoropropane-2-sulfonic acid
CID 20038914
1,1-Difluoro-2-naphthalen-1-ylethanesulfonic acid
CID 23082492
1,1,2,2-Tetrafluoro-2-naphthalen-2-ylethanesulfonic acid
CID 23082513
Difluoro(naphthalen-1-yl)methanesulfonic acid
CID 23082538
1,1-Difluoro-2-naphthalen-2-ylethanesulfonic acid
CID 23082539
[6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid
CID 53662576

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)ethanesulfonic acid?
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)ethanesulfonic acid (CID 134552008) is 1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonic acid.
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)ethanesulfonic acid?
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)ethanesulfonic acid 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)ethanesulfonic acid?
The InChIKey is KGHNORXSLCWKCP-UHFFFAOYSA-N. 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).
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)ethanesulfonic acid?
1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonic acid has a molecular weight of 350.39 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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)ethanesulfonic acid is sourced from PubChem (CID 134552008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).