2-tert-butylbenzenethiol;fluoro octane-1-sulfonate

C18H31FO3S2 — CID 174689059

IUPAC2-tert-butylbenzenethiol;fluoro octane-1-sulfonate
SMILESCC(C)(C)c1ccccc1S.CCCCCCCCS(=O)(=O)OF
InChIInChI=1S/C10H14S.C8H17FO3S/c1-10(2,3)8-6-4-5-7-9(8)11;1-2-3-4-5-6-7-8-13(10,11)12-9/h4-7,11H,1-3H3;2-8H2,1H3
InChIKeyRNDXHNHQGOVECW-UHFFFAOYSA-N
MW378.58 g/mol
LogP5.85
Rot. Bonds8

About 2-tert-butylbenzenethiol;fluoro octane-1-sulfonate

2-tert-butylbenzenethiol;fluoro octane-1-sulfonate (PubChem CID 174689059) has the molecular formula C18H31FO3S2 and a molecular weight of 378.58 g/mol. Its IUPAC name is 2-tert-butylbenzenethiol;fluoro octane-1-sulfonate.

Molecular Properties

Compound Name2-tert-butylbenzenethiol;fluoro octane-1-sulfonate
PubChem CID174689059
Molecular FormulaC18H31FO3S2
Molecular Weight378.58 g/mol
Exact Mass378.17
IUPAC Name2-tert-butylbenzenethiol;fluoro octane-1-sulfonate
SMILESCC(C)(C)c1ccccc1S.CCCCCCCCS(=O)(=O)OF
InChIInChI=1S/C10H14S.C8H17FO3S/c1-10(2,3)8-6-4-5-7-9(8)11;1-2-3-4-5-6-7-8-13(10,11)12-9/h4-7,11H,1-3H3;2-8H2,1H3
InChIKeyRNDXHNHQGOVECW-UHFFFAOYSA-N
XLogP5.85
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

fluoro octane-1-sulfonate;zirconium
CID 175196316
potassium;fluoro nonane-1-sulfonate;hydride
CID 175529463
fluoro undecane-1-sulfonate;pyridine
CID 175161827
fluoro octane-1-sulfonate;octadecan-1-amine
CID 174821915
fluoro octane-1-sulfonate;tetrapropylazanium
CID 174418186
1-tert-butyl-2-heptoxybenzene
CID 64763672
calcium;fluoro butane-1-sulfonate;hydride
CID 175424220
phenyl dodecane-1-sulfonate;titanium
CID 174899934
1-butylsulfonyl-2-(trifluoromethyl)benzene
CID 137474022
fluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one
CID 174410132
alumane;benzyl hexadecane-1-sulfonate
CID 174278447
2-dodecylsulfonylaniline
CID 19779074

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbenzenethiol;fluoro octane-1-sulfonate?
The IUPAC name of 2-tert-butylbenzenethiol;fluoro octane-1-sulfonate (CID 174689059) is 2-tert-butylbenzenethiol;fluoro octane-1-sulfonate.
What is the SMILES notation for 2-tert-butylbenzenethiol;fluoro octane-1-sulfonate?
The canonical SMILES for 2-tert-butylbenzenethiol;fluoro octane-1-sulfonate is CC(C)(C)c1ccccc1S.CCCCCCCCS(=O)(=O)OF.
What is the InChIKey of 2-tert-butylbenzenethiol;fluoro octane-1-sulfonate?
The InChIKey is RNDXHNHQGOVECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S.C8H17FO3S/c1-10(2,3)8-6-4-5-7-9(8)11;1-2-3-4-5-6-7-8-13(10,11)12-9/h4-7,11H,1-3H3;2-8H2,1H3.
What are the key properties of 2-tert-butylbenzenethiol;fluoro octane-1-sulfonate?
2-tert-butylbenzenethiol;fluoro octane-1-sulfonate has a molecular weight of 378.58 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbenzenethiol;fluoro octane-1-sulfonate is sourced from PubChem (CID 174689059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).