2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid

C34H48F4O16S4 — CID 158115845

IUPAC2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)O)C(=O)OC(C)C(F)(F)S(=O)(=O)O.CCC(CC(C)c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H22O6S2.C16H26F4O10S2/c1-3-14(16-6-10-18(11-7-16)26(22,23)24)12-13(2)15-4-8-17(9-5-15)25(19,20)21;1-7-14(6,12(22)30-10(3)16(19,20)32(26,27)28)8-13(4,5)11(21)29-9(2)15(17,18)31(23,24)25/h4-11,13-14H,3,12H2,1-2H3,(H,19,20,21)(H,22,23,24);9-10H,7-8H2,1-6H3,(H,23,24,25)(H,26,27,28)
InChIKeyFQZLSSSXACURLF-UHFFFAOYSA-N
MW917.00 g/mol
LogP6.51
Rot. Bonds18

About 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid

2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid (PubChem CID 158115845) has the molecular formula C34H48F4O16S4 and a molecular weight of 917.00 g/mol. Its IUPAC name is 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid
PubChem CID158115845
Molecular FormulaC34H48F4O16S4
Molecular Weight917.00 g/mol
Exact Mass916.18
IUPAC Name2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)O)C(=O)OC(C)C(F)(F)S(=O)(=O)O.CCC(CC(C)c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H22O6S2.C16H26F4O10S2/c1-3-14(16-6-10-18(11-7-16)26(22,23)24)12-13(2)15-4-8-17(9-5-15)25(19,20)21;1-7-14(6,12(22)30-10(3)16(19,20)32(26,27)28)8-13(4,5)11(21)29-9(2)15(17,18)31(23,24)25/h4-11,13-14H,3,12H2,1-2H3,(H,19,20,21)(H,22,23,24);9-10H,7-8H2,1-6H3,(H,23,24,25)(H,26,27,28)
InChIKeyFQZLSSSXACURLF-UHFFFAOYSA-N
XLogP6.51
TPSA270.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.00
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid?
The IUPAC name of 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid (CID 158115845) is 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid?
The canonical SMILES for 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid is CCC(C)(CC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)O)C(=O)OC(C)C(F)(F)S(=O)(=O)O.CCC(CC(C)c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid?
The InChIKey is FQZLSSSXACURLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6S2.C16H26F4O10S2/c1-3-14(16-6-10-18(11-7-16)26(22,23)24)12-13(2)15-4-8-17(9-5-15)25(19,20)21;1-7-14(6,12(22)30-10(3)16(19,20)32(26,27)28)8-13(4,5)11(21)29-9(2)15(17,18)31(23,24)25/h4-11,13-14H,3,12H2,1-2H3,(H,19,20,21)(H,22,23,24);9-10H,7-8H2,1-6H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid?
2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid has a molecular weight of 917.00 g/mol, XLogP of 6.51, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 158115845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).