1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene

C30H49F4O5S2- — CID 58962005

IUPAC1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CS(=O)(=O)c1c(F)c(F)c(SOO[O-])c(F)c1F
InChIInChI=1S/C30H50F4O5S2/c1-3-5-7-9-11-13-14-16-18-20-22-24(21-19-17-15-12-10-8-6-4-2)23-41(36,37)30-27(33)25(31)29(40-39-38-35)26(32)28(30)34/h24,35H,3-23H2,1-2H3/p-1
InChIKeyYQFVOQZMJJPOPC-UHFFFAOYSA-M
MW629.84 g/mol
LogP9.71
Rot. Bonds26

About 1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene

1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene (PubChem CID 58962005) has the molecular formula C30H49F4O5S2- and a molecular weight of 629.84 g/mol. Its IUPAC name is 1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene.

Molecular Properties

Compound Name1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene
PubChem CID58962005
Molecular FormulaC30H49F4O5S2-
Molecular Weight629.84 g/mol
Exact Mass629.30
IUPAC Name1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CS(=O)(=O)c1c(F)c(F)c(SOO[O-])c(F)c1F
InChIInChI=1S/C30H50F4O5S2/c1-3-5-7-9-11-13-14-16-18-20-22-24(21-19-17-15-12-10-8-6-4-2)23-41(36,37)30-27(33)25(31)29(40-39-38-35)26(32)28(30)34/h24,35H,3-23H2,1-2H3/p-1
InChIKeyYQFVOQZMJJPOPC-UHFFFAOYSA-M
XLogP9.71
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.84
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-butyloctylsulfonyl)-2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)benzene
CID 58961973
1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene
CID 59676491
1,2,3,4-tetrafluoro-5-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene
CID 59414756
1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene
CID 59414751
potassium 2-tridecylpentadecyl sulfate
CID 101287616
calcium bis(2-hexadecylnonadecyl sulfate)
CID 101289257
potassium 2-heptylicosyl sulfate
CID 101287342
sodium 2-tetradecyltricosyl sulfate
CID 101287685
calcium bis(2-hexyloctyl sulfate)
CID 101287238
sodium 2-hexadecyldocosyl sulfate
CID 101289268
calcium bis(2-nonylpentadecyl sulfate)
CID 101287437
potassium 2-tetradecyltricosyl sulfate
CID 101287683

Frequently Asked Questions

What is the IUPAC name of 1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene?
The IUPAC name of 1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene (CID 58962005) is 1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene.
What is the SMILES notation for 1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene?
The canonical SMILES for 1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene is CCCCCCCCCCCCC(CCCCCCCCCC)CS(=O)(=O)c1c(F)c(F)c(SOO[O-])c(F)c1F.
What is the InChIKey of 1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene?
The InChIKey is YQFVOQZMJJPOPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H50F4O5S2/c1-3-5-7-9-11-13-14-16-18-20-22-24(21-19-17-15-12-10-8-6-4-2)23-41(36,37)30-27(33)25(31)29(40-39-38-35)26(32)28(30)34/h24,35H,3-23H2,1-2H3/p-1.
What are the key properties of 1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene?
1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene has a molecular weight of 629.84 g/mol, XLogP of 9.71, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene is sourced from PubChem (CID 58962005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).