4-bromo-1H-indene;3-(4-bromoindol-1-yl)propane-1-sulfonic acid;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;deuterio(fluoro)methane;oxathiolane 2,2-dioxide;thionyl dichloride

C35H39Br3Cl3FN2O9S4 — CID 160608209

IUPAC4-bromo-1H-indene;3-(4-bromoindol-1-yl)propane-1-sulfonic acid;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;deuterio(fluoro)methane;oxathiolane 2,2-dioxide;thionyl dichloride
SMILESBrc1cccc2c1C=CC2.O=S(=O)(Cl)CCCn1ccc2c(Br)cccc21.O=S(=O)(O)CCCn1ccc2c(Br)cccc21.O=S(Cl)Cl.O=S1(=O)CCCO1.[2H]CF
InChIInChI=1S/C11H11BrClNO2S.C11H12BrNO3S.C9H7Br.C3H6O3S.CH3F.Cl2OS/c12-10-3-1-4-11-9(10)5-7-14(11)6-2-8-17(13,15)16;12-10-3-1-4-11-9(10)5-7-13(11)6-2-8-17(14,15)16;10-9-6-2-4-7-3-1-5-8(7)9;4-7(5)3-1-2-6-7;1-2;1-4(2)3/h1,3-5,7H,2,6,8H2;1,3-5,7H,2,6,8H2,(H,14,15,16);1-2,4-6H,3H2;1-3H2;1H3;/i;;;;1D;
InChIKeyRFDUSXGHPCNUHL-YGJXFZMTSA-N
MW1126.05 g/mol
LogP10.43
Rot. Bonds8

About 4-bromo-1H-indene;3-(4-bromoindol-1-yl)propane-1-sulfonic acid;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;deuterio(fluoro)methane;oxathiolane 2,2-dioxide;thionyl dichloride

4-bromo-1H-indene;3-(4-bromoindol-1-yl)propane-1-sulfonic acid;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;deuterio(fluoro)methane;oxathiolane 2,2-dioxide;thionyl dichloride (PubChem CID 160608209) has the molecular formula C35H39Br3Cl3FN2O9S4 and a molecular weight of 1126.05 g/mol. Its IUPAC name is 4-bromo-1H-indene;3-(4-bromoindol-1-yl)propane-1-sulfonic acid;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;deuterio(fluoro)methane;oxathiolane 2,2-dioxide;thionyl dichloride.

Molecular Properties

Compound Name4-bromo-1H-indene;3-(4-bromoindol-1-yl)propane-1-sulfonic acid;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;deuterio(fluoro)methane;oxathiolane 2,2-dioxide;thionyl dichloride
PubChem CID160608209
Molecular FormulaC35H39Br3Cl3FN2O9S4
Molecular Weight1126.05 g/mol
Exact Mass1120.82
IUPAC Name4-bromo-1H-indene;3-(4-bromoindol-1-yl)propane-1-sulfonic acid;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;deuterio(fluoro)methane;oxathiolane 2,2-dioxide;thionyl dichloride
SMILESBrc1cccc2c1C=CC2.O=S(=O)(Cl)CCCn1ccc2c(Br)cccc21.O=S(=O)(O)CCCn1ccc2c(Br)cccc21.O=S(Cl)Cl.O=S1(=O)CCCO1.[2H]CF
InChIInChI=1S/C11H11BrClNO2S.C11H12BrNO3S.C9H7Br.C3H6O3S.CH3F.Cl2OS/c12-10-3-1-4-11-9(10)5-7-14(11)6-2-8-17(13,15)16;12-10-3-1-4-11-9(10)5-7-13(11)6-2-8-17(14,15)16;10-9-6-2-4-7-3-1-5-8(7)9;4-7(5)3-1-2-6-7;1-2;1-4(2)3/h1,3-5,7H,2,6,8H2;1,3-5,7H,2,6,8H2,(H,14,15,16);1-2,4-6H,3H2;1-3H2;1H3;/i;;;;1D;
InChIKeyRFDUSXGHPCNUHL-YGJXFZMTSA-N
XLogP10.43
TPSA158.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.05
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-Bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane
CID 157086925
4-bromo-1-ethylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methane
CID 158488754
4-bromo-1-cyclopropylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;cyclopropanesulfonyl chloride;1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158987168
4-bromo-1-ethylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 159999527
4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-methylsulfonylindole;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanesulfonyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161041412
4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 161247791

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-indene;3-(4-bromoindol-1-yl)propane-1-sulfonic acid;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;deuterio(fluoro)methane;oxathiolane 2,2-dioxide;thionyl dichloride?
The IUPAC name of 4-bromo-1H-indene;3-(4-bromoindol-1-yl)propane-1-sulfonic acid;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;deuterio(fluoro)methane;oxathiolane 2,2-dioxide;thionyl dichloride (CID 160608209) is 4-bromo-1H-indene;3-(4-bromoindol-1-yl)propane-1-sulfonic acid;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;deuterio(fluoro)methane;oxathiolane 2,2-dioxide;thionyl dichloride.
What is the SMILES notation for 4-bromo-1H-indene;3-(4-bromoindol-1-yl)propane-1-sulfonic acid;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;deuterio(fluoro)methane;oxathiolane 2,2-dioxide;thionyl dichloride?
The canonical SMILES for 4-bromo-1H-indene;3-(4-bromoindol-1-yl)propane-1-sulfonic acid;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;deuterio(fluoro)methane;oxathiolane 2,2-dioxide;thionyl dichloride is Brc1cccc2c1C=CC2.O=S(=O)(Cl)CCCn1ccc2c(Br)cccc21.O=S(=O)(O)CCCn1ccc2c(Br)cccc21.O=S(Cl)Cl.O=S1(=O)CCCO1.[2H]CF.
What is the InChIKey of 4-bromo-1H-indene;3-(4-bromoindol-1-yl)propane-1-sulfonic acid;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;deuterio(fluoro)methane;oxathiolane 2,2-dioxide;thionyl dichloride?
The InChIKey is RFDUSXGHPCNUHL-YGJXFZMTSA-N. The full InChI is InChI=1S/C11H11BrClNO2S.C11H12BrNO3S.C9H7Br.C3H6O3S.CH3F.Cl2OS/c12-10-3-1-4-11-9(10)5-7-14(11)6-2-8-17(13,15)16;12-10-3-1-4-11-9(10)5-7-13(11)6-2-8-17(14,15)16;10-9-6-2-4-7-3-1-5-8(7)9;4-7(5)3-1-2-6-7;1-2;1-4(2)3/h1,3-5,7H,2,6,8H2;1,3-5,7H,2,6,8H2,(H,14,15,16);1-2,4-6H,3H2;1-3H2;1H3;/i;;;;1D;.
What are the key properties of 4-bromo-1H-indene;3-(4-bromoindol-1-yl)propane-1-sulfonic acid;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;deuterio(fluoro)methane;oxathiolane 2,2-dioxide;thionyl dichloride?
4-bromo-1H-indene;3-(4-bromoindol-1-yl)propane-1-sulfonic acid;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;deuterio(fluoro)methane;oxathiolane 2,2-dioxide;thionyl dichloride has a molecular weight of 1126.05 g/mol, XLogP of 10.43, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-indene;3-(4-bromoindol-1-yl)propane-1-sulfonic acid;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;deuterio(fluoro)methane;oxathiolane 2,2-dioxide;thionyl dichloride is sourced from PubChem (CID 160608209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).