9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate

C62H47Cl4O15S3-3 — CID 162078252

IUPAC9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate
SMILESC=C1c2cc(C)ccc2-c2ccc(S(=O)(=O)[O-])cc21.Cc1ccc2c(c1)C(CO)c1cc(S(=O)(=O)[O-])ccc1-2.Cc1ccc2c(c1)C(COC(=O)Cl)c1cc(S(=O)(=O)[O-])ccc1-2.O=C(Cl)Cl.O=C(Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C16H13ClO5S.C15H11ClO2.C15H14O4S.C15H12O3S.CCl2O/c1-9-2-4-11-12-5-3-10(23(19,20)21)7-14(12)15(13(11)6-9)8-22-16(17)18;16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14;1-9-2-4-11-12-5-3-10(20(17,18)19)7-14(12)15(8-16)13(11)6-9;1-9-3-5-12-13-6-4-11(19(16,17)18)8-15(13)10(2)14(12)7-9;2-1(3)4/h2-7,15H,8H2,1H3,(H,19,20,21);1-8,14H,9H2;2-7,15-16H,8H2,1H3,(H,17,18,19);3-8H,2H2,1H3,(H,16,17,18);/p-3
InChIKeyZBZMVDLHVOFLJP-UHFFFAOYSA-K
MW1270.06 g/mol
LogP14.09
Rot. Bonds8

About 9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate

9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate (PubChem CID 162078252) has the molecular formula C62H47Cl4O15S3-3 and a molecular weight of 1270.06 g/mol. Its IUPAC name is 9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate.

Molecular Properties

Compound Name9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate
PubChem CID162078252
Molecular FormulaC62H47Cl4O15S3-3
Molecular Weight1270.06 g/mol
Exact Mass1267.08
IUPAC Name9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate
SMILESC=C1c2cc(C)ccc2-c2ccc(S(=O)(=O)[O-])cc21.Cc1ccc2c(c1)C(CO)c1cc(S(=O)(=O)[O-])ccc1-2.Cc1ccc2c(c1)C(COC(=O)Cl)c1cc(S(=O)(=O)[O-])ccc1-2.O=C(Cl)Cl.O=C(Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C16H13ClO5S.C15H11ClO2.C15H14O4S.C15H12O3S.CCl2O/c1-9-2-4-11-12-5-3-10(23(19,20)21)7-14(12)15(13(11)6-9)8-22-16(17)18;16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14;1-9-2-4-11-12-5-3-10(20(17,18)19)7-14(12)15(8-16)13(11)6-9;1-9-3-5-12-13-6-4-11(19(16,17)18)8-15(13)10(2)14(12)7-9;2-1(3)4/h2-7,15H,8H2,1H3,(H,19,20,21);1-8,14H,9H2;2-7,15-16H,8H2,1H3,(H,17,18,19);3-8H,2H2,1H3,(H,16,17,18);/p-3
InChIKeyZBZMVDLHVOFLJP-UHFFFAOYSA-K
XLogP14.09
TPSA261.50 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.06
LogP ≤ 514.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate?
The IUPAC name of 9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate (CID 162078252) is 9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate.
What is the SMILES notation for 9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate?
The canonical SMILES for 9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate is C=C1c2cc(C)ccc2-c2ccc(S(=O)(=O)[O-])cc21.Cc1ccc2c(c1)C(CO)c1cc(S(=O)(=O)[O-])ccc1-2.Cc1ccc2c(c1)C(COC(=O)Cl)c1cc(S(=O)(=O)[O-])ccc1-2.O=C(Cl)Cl.O=C(Cl)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate?
The InChIKey is ZBZMVDLHVOFLJP-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H13ClO5S.C15H11ClO2.C15H14O4S.C15H12O3S.CCl2O/c1-9-2-4-11-12-5-3-10(23(19,20)21)7-14(12)15(13(11)6-9)8-22-16(17)18;16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14;1-9-2-4-11-12-5-3-10(20(17,18)19)7-14(12)15(8-16)13(11)6-9;1-9-3-5-12-13-6-4-11(19(16,17)18)8-15(13)10(2)14(12)7-9;2-1(3)4/h2-7,15H,8H2,1H3,(H,19,20,21);1-8,14H,9H2;2-7,15-16H,8H2,1H3,(H,17,18,19);3-8H,2H2,1H3,(H,16,17,18);/p-3.
What are the key properties of 9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate?
9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate has a molecular weight of 1270.06 g/mol, XLogP of 14.09, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(carbonochloridoyloxymethyl)-7-methyl-9H-fluorene-2-sulfonate;carbonyl dichloride;9H-fluoren-9-ylmethyl carbonochloridate;9-(hydroxymethyl)-7-methyl-9H-fluorene-2-sulfonate;7-methyl-9-methylidenefluorene-2-sulfonate is sourced from PubChem (CID 162078252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).