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

C18H16F2O2S — CID 134552021

IUPAC1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinic acid
SMILESO=S(O)C(F)(F)CC1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C18H16F2O2S/c19-18(20,23(21)22)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)
InChIKeyMZLRRJQLSMKKAO-UHFFFAOYSA-N
MW334.39 g/mol
LogP4.49
Rot. Bonds3

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

1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinic acid (PubChem CID 134552021) has the molecular formula C18H16F2O2S and a molecular weight of 334.39 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)ethanesulfinic 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)ethanesulfinic acid
PubChem CID134552021
Molecular FormulaC18H16F2O2S
Molecular Weight334.39 g/mol
Exact Mass334.08
IUPAC Name1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinic acid
SMILESO=S(O)C(F)(F)CC1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C18H16F2O2S/c19-18(20,23(21)22)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)
InChIKeyMZLRRJQLSMKKAO-UHFFFAOYSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Hydroxysulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 13181154
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
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
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
[6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid
CID 53662576
6-(Fluoranthene-3-yl)naphthalene trifluoromethane sulfonate
CID 86682766
Trifluoromethanesulfonic acid;triphenylene
CID 87266894
Cyclopenta-1,3-diene;iron(2+);perylene;trifluoromethanesulfonate
CID 88390080
(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene;trifluoromethanesulfonic acid
CID 88602741
[(1R,2S)-6-fluoro-2-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]methanesulfonic acid
CID 88608754

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)ethanesulfinic 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)ethanesulfinic acid (CID 134552021) is 1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinic 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)ethanesulfinic 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)ethanesulfinic acid is O=S(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)ethanesulfinic acid?
The InChIKey is MZLRRJQLSMKKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O2S/c19-18(20,23(21)22)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).
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)ethanesulfinic acid?
1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinic acid has a molecular weight of 334.39 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 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)ethanesulfinic acid is sourced from PubChem (CID 134552021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).