benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane

C194H334F6O14S6 — CID 157058203

IUPACbenzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCSC.CCc1cccc(C)c1C.COC.COC.COC.COC.COC.COC.COC.COC.COC.COC.CSCC1CCCC1.CSCC1CCCCC1.CSCc1cccc(C)c1C.Cc1cccc(C(C)(C)c2ccccc2)c1C.FC(F)(F)C(c1ccccc1)(c1ccccc1)C(F)(F)F.O=C(Oc1ccccc1)c1ccccc1.O=S(=O)(c1ccccc1)c1ccccc1.c1ccc(Sc2ccccc2)cc1.c1ccc2ccccc2c1.c1ccc2ccccc2c1
InChIInChI=1S/C17H20.C15H10F6.C13H10O2.C12H10O2S.C12H10S.C10H14S.2C10H8.C10H14.C8H16S.C7H14S.C3H8S.9C3H8.10C2H6O.10C2H6/c1-13-9-8-12-16(14(13)2)17(3,4)15-10-6-5-7-11-15;16-14(17,18)13(15(19,20)21,11-7-3-1-4-8-11)12-9-5-2-6-10-12;14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8-5-4-6-10(7-11-3)9(8)2;2*1-2-6-10-8-4-3-7-9(10)5-1;1-4-10-7-5-6-8(2)9(10)3;1-9-7-8-5-3-2-4-6-8;1-8-6-7-4-2-3-5-7;1-3-4-2;19*1-3-2;10*1-2/h5-12H,1-4H3;1-10H;2*1-10H;1-10H;4-6H,7H2,1-3H3;2*1-8H;5-7H,4H2,1-3H3;8H,2-7H2,1H3;7H,2-6H2,1H3;3H2,1-2H3;9*3H2,1-2H3;10*1-2H3;10*1-2H3
InChIKeyAAZTXERHIRNWRB-UHFFFAOYSA-N
MW3197.18 g/mol
LogP63.17
Rot. Bonds18

About benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane

benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane (PubChem CID 157058203) has the molecular formula C194H334F6O14S6 and a molecular weight of 3197.18 g/mol. Its IUPAC name is benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane.

Molecular Properties

Compound Namebenzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane
PubChem CID157058203
Molecular FormulaC194H334F6O14S6
Molecular Weight3197.18 g/mol
Exact Mass3194.37
IUPAC Namebenzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCSC.CCc1cccc(C)c1C.COC.COC.COC.COC.COC.COC.COC.COC.COC.COC.CSCC1CCCC1.CSCC1CCCCC1.CSCc1cccc(C)c1C.Cc1cccc(C(C)(C)c2ccccc2)c1C.FC(F)(F)C(c1ccccc1)(c1ccccc1)C(F)(F)F.O=C(Oc1ccccc1)c1ccccc1.O=S(=O)(c1ccccc1)c1ccccc1.c1ccc(Sc2ccccc2)cc1.c1ccc2ccccc2c1.c1ccc2ccccc2c1
InChIInChI=1S/C17H20.C15H10F6.C13H10O2.C12H10O2S.C12H10S.C10H14S.2C10H8.C10H14.C8H16S.C7H14S.C3H8S.9C3H8.10C2H6O.10C2H6/c1-13-9-8-12-16(14(13)2)17(3,4)15-10-6-5-7-11-15;16-14(17,18)13(15(19,20)21,11-7-3-1-4-8-11)12-9-5-2-6-10-12;14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8-5-4-6-10(7-11-3)9(8)2;2*1-2-6-10-8-4-3-7-9(10)5-1;1-4-10-7-5-6-8(2)9(10)3;1-9-7-8-5-3-2-4-6-8;1-8-6-7-4-2-3-5-7;1-3-4-2;19*1-3-2;10*1-2/h5-12H,1-4H3;1-10H;2*1-10H;1-10H;4-6H,7H2,1-3H3;2*1-8H;5-7H,4H2,1-3H3;8H,2-7H2,1H3;7H,2-6H2,1H3;3H2,1-2H3;9*3H2,1-2H3;10*1-2H3;10*1-2H3
InChIKeyAAZTXERHIRNWRB-UHFFFAOYSA-N
XLogP63.17
TPSA152.74 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003197.18
LogP ≤ 563.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane with MolForge

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Related Compounds

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CID 163297716
3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid
CID 58693264
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CID 86639516
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
[4-[4-[2-[4-[4-[4-[4-[2-[4-[4-(2,5-Dimethylbenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone
CID 118474105
CID 139732738
CID 139732738
[4-[1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate
CID 139785764
[4-[Diphenyl(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate
CID 139785804
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
CID 140157097
2-[6-(4-Diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 154594436
3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate
CID 157076657
Benzene;benzenesulfonylbenzene;benzylbenzene;1,1'-biphenyl;diphenylmethanone;ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;perylene;phenoxybenzene;phenylsulfanylbenzene
CID 157096595

Frequently Asked Questions

What is the IUPAC name of benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane?
The IUPAC name of benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane (CID 157058203) is benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane.
What is the SMILES notation for benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane?
The canonical SMILES for benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCSC.CCc1cccc(C)c1C.COC.COC.COC.COC.COC.COC.COC.COC.COC.COC.CSCC1CCCC1.CSCC1CCCCC1.CSCc1cccc(C)c1C.Cc1cccc(C(C)(C)c2ccccc2)c1C.FC(F)(F)C(c1ccccc1)(c1ccccc1)C(F)(F)F.O=C(Oc1ccccc1)c1ccccc1.O=S(=O)(c1ccccc1)c1ccccc1.c1ccc(Sc2ccccc2)cc1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.
What is the InChIKey of benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane?
The InChIKey is AAZTXERHIRNWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20.C15H10F6.C13H10O2.C12H10O2S.C12H10S.C10H14S.2C10H8.C10H14.C8H16S.C7H14S.C3H8S.9C3H8.10C2H6O.10C2H6/c1-13-9-8-12-16(14(13)2)17(3,4)15-10-6-5-7-11-15;16-14(17,18)13(15(19,20)21,11-7-3-1-4-8-11)12-9-5-2-6-10-12;14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8-5-4-6-10(7-11-3)9(8)2;2*1-2-6-10-8-4-3-7-9(10)5-1;1-4-10-7-5-6-8(2)9(10)3;1-9-7-8-5-3-2-4-6-8;1-8-6-7-4-2-3-5-7;1-3-4-2;19*1-3-2;10*1-2/h5-12H,1-4H3;1-10H;2*1-10H;1-10H;4-6H,7H2,1-3H3;2*1-8H;5-7H,4H2,1-3H3;8H,2-7H2,1H3;7H,2-6H2,1H3;3H2,1-2H3;9*3H2,1-2H3;10*1-2H3;10*1-2H3.
What are the key properties of benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane?
benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane has a molecular weight of 3197.18 g/mol, XLogP of 63.17, 18 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane is sourced from PubChem (CID 157058203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).