1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;2-butoxy-5-(7-propan-2-ylsulfonylheptyl)phenol;5-butoxy-2-(7-propan-2-ylsulfonylheptyl)phenol;1-ethoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(methoxymethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;2-methyl-4-(7-propan-2-ylsulfonylheptyl)quinoline;1-methylsulfinyl-4-(7-propan-2-ylsulfonylheptyl)benzene;3-(7-propan-2-ylsulfonylheptyl)phenol;5-(7-propan-2-ylsulfonylheptyl)quinoline

C168H272N2O28S10 — CID 161332446

IUPAC1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;2-butoxy-5-(7-propan-2-ylsulfonylheptyl)phenol;5-butoxy-2-(7-propan-2-ylsulfonylheptyl)phenol;1-ethoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(methoxymethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;2-methyl-4-(7-propan-2-ylsulfonylheptyl)quinoline;1-methylsulfinyl-4-(7-propan-2-ylsulfonylheptyl)benzene;3-(7-propan-2-ylsulfonylheptyl)phenol;5-(7-propan-2-ylsulfonylheptyl)quinoline
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(S(C)=O)cc1.CC(C)S(=O)(=O)CCCCCCCc1cccc(O)c1.CC(C)S(=O)(=O)CCCCCCCc1cccc2ncccc12.CCCCOc1ccc(CCCCCCCS(=O)(=O)C(C)C)c(O)c1.CCCCOc1ccc(CCCCCCCS(=O)(=O)C(C)C)cc1O.CCCCOc1cccc(CCCCCCCS(=O)(=O)C(C)C)c1.CCOc1cccc(CCCCCCCS(=O)(=O)C(C)C)c1.COCOc1cccc(CCCCCCCS(=O)(=O)C(C)C)c1.Cc1cc(CCCCCCCS(=O)(=O)C(C)C)c2ccccc2n1
InChIInChI=1S/C20H29NO2S.2C20H34O4S.C20H34O3S.C19H27NO2S.C18H30O4S.C18H30O3S.C17H28O3S2.C16H26O3S/c1-16(2)24(22,23)14-10-6-4-5-7-11-18-15-17(3)21-20-13-9-8-12-19(18)20;1-4-5-14-24-19-13-12-18(20(21)16-19)11-9-7-6-8-10-15-25(22,23)17(2)3;1-4-5-14-24-20-13-12-18(16-19(20)21)11-9-7-6-8-10-15-25(22,23)17(2)3;1-4-5-15-23-20-14-11-13-19(17-20)12-9-7-6-8-10-16-24(21,22)18(2)3;1-16(2)23(21,22)15-7-5-3-4-6-10-17-11-8-13-19-18(17)12-9-14-20-19;1-16(2)23(19,20)13-8-6-4-5-7-10-17-11-9-12-18(14-17)22-15-21-3;1-4-21-18-13-10-12-17(15-18)11-8-6-5-7-9-14-22(19,20)16(2)3;1-15(2)22(19,20)14-8-6-4-5-7-9-16-10-12-17(13-11-16)21(3)18;1-14(2)20(18,19)12-7-5-3-4-6-9-15-10-8-11-16(17)13-15/h8-9,12-13,15-16H,4-7,10-11,14H2,1-3H3;2*12-13,16-17,21H,4-11,14-15H2,1-3H3;11,13-14,17-18H,4-10,12,15-16H2,1-3H3;8-9,11-14,16H,3-7,10,15H2,1-2H3;9,11-12,14,16H,4-8,10,13,15H2,1-3H3;10,12-13,15-16H,4-9,11,14H2,1-3H3;10-13,15H,4-9,14H2,1-3H3;8,10-11,13-14,17H,3-7,9,12H2,1-2H3
InChIKeyVLPHKLOZFDVJCV-UHFFFAOYSA-N
MW3088.68 g/mol
LogP40.20
Rot. Bonds99

About 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;2-butoxy-5-(7-propan-2-ylsulfonylheptyl)phenol;5-butoxy-2-(7-propan-2-ylsulfonylheptyl)phenol;1-ethoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(methoxymethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;2-methyl-4-(7-propan-2-ylsulfonylheptyl)quinoline;1-methylsulfinyl-4-(7-propan-2-ylsulfonylheptyl)benzene;3-(7-propan-2-ylsulfonylheptyl)phenol;5-(7-propan-2-ylsulfonylheptyl)quinoline

1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;2-butoxy-5-(7-propan-2-ylsulfonylheptyl)phenol;5-butoxy-2-(7-propan-2-ylsulfonylheptyl)phenol;1-ethoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(methoxymethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;2-methyl-4-(7-propan-2-ylsulfonylheptyl)quinoline;1-methylsulfinyl-4-(7-propan-2-ylsulfonylheptyl)benzene;3-(7-propan-2-ylsulfonylheptyl)phenol;5-(7-propan-2-ylsulfonylheptyl)quinoline (PubChem CID 161332446) has the molecular formula C168H272N2O28S10 and a molecular weight of 3088.68 g/mol. Its IUPAC name is 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;2-butoxy-5-(7-propan-2-ylsulfonylheptyl)phenol;5-butoxy-2-(7-propan-2-ylsulfonylheptyl)phenol;1-ethoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(methoxymethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;2-methyl-4-(7-propan-2-ylsulfonylheptyl)quinoline;1-methylsulfinyl-4-(7-propan-2-ylsulfonylheptyl)benzene;3-(7-propan-2-ylsulfonylheptyl)phenol;5-(7-propan-2-ylsulfonylheptyl)quinoline.

Molecular Properties

Compound Name1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;2-butoxy-5-(7-propan-2-ylsulfonylheptyl)phenol;5-butoxy-2-(7-propan-2-ylsulfonylheptyl)phenol;1-ethoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(methoxymethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;2-methyl-4-(7-propan-2-ylsulfonylheptyl)quinoline;1-methylsulfinyl-4-(7-propan-2-ylsulfonylheptyl)benzene;3-(7-propan-2-ylsulfonylheptyl)phenol;5-(7-propan-2-ylsulfonylheptyl)quinoline
PubChem CID161332446
Molecular FormulaC168H272N2O28S10
Molecular Weight3088.68 g/mol
Exact Mass3085.71
IUPAC Name1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;2-butoxy-5-(7-propan-2-ylsulfonylheptyl)phenol;5-butoxy-2-(7-propan-2-ylsulfonylheptyl)phenol;1-ethoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(methoxymethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;2-methyl-4-(7-propan-2-ylsulfonylheptyl)quinoline;1-methylsulfinyl-4-(7-propan-2-ylsulfonylheptyl)benzene;3-(7-propan-2-ylsulfonylheptyl)phenol;5-(7-propan-2-ylsulfonylheptyl)quinoline
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(S(C)=O)cc1.CC(C)S(=O)(=O)CCCCCCCc1cccc(O)c1.CC(C)S(=O)(=O)CCCCCCCc1cccc2ncccc12.CCCCOc1ccc(CCCCCCCS(=O)(=O)C(C)C)c(O)c1.CCCCOc1ccc(CCCCCCCS(=O)(=O)C(C)C)cc1O.CCCCOc1cccc(CCCCCCCS(=O)(=O)C(C)C)c1.CCOc1cccc(CCCCCCCS(=O)(=O)C(C)C)c1.COCOc1cccc(CCCCCCCS(=O)(=O)C(C)C)c1.Cc1cc(CCCCCCCS(=O)(=O)C(C)C)c2ccccc2n1
InChIInChI=1S/C20H29NO2S.2C20H34O4S.C20H34O3S.C19H27NO2S.C18H30O4S.C18H30O3S.C17H28O3S2.C16H26O3S/c1-16(2)24(22,23)14-10-6-4-5-7-11-18-15-17(3)21-20-13-9-8-12-19(18)20;1-4-5-14-24-19-13-12-18(20(21)16-19)11-9-7-6-8-10-15-25(22,23)17(2)3;1-4-5-14-24-20-13-12-18(16-19(20)21)11-9-7-6-8-10-15-25(22,23)17(2)3;1-4-5-15-23-20-14-11-13-19(17-20)12-9-7-6-8-10-16-24(21,22)18(2)3;1-16(2)23(21,22)15-7-5-3-4-6-10-17-11-8-13-19-18(17)12-9-14-20-19;1-16(2)23(19,20)13-8-6-4-5-7-10-17-11-9-12-18(14-17)22-15-21-3;1-4-21-18-13-10-12-17(15-18)11-8-6-5-7-9-14-22(19,20)16(2)3;1-15(2)22(19,20)14-8-6-4-5-7-9-16-10-12-17(13-11-16)21(3)18;1-14(2)20(18,19)12-7-5-3-4-6-9-15-10-8-11-16(17)13-15/h8-9,12-13,15-16H,4-7,10-11,14H2,1-3H3;2*12-13,16-17,21H,4-11,14-15H2,1-3H3;11,13-14,17-18H,4-10,12,15-16H2,1-3H3;8-9,11-14,16H,3-7,10,15H2,1-2H3;9,11-12,14,16H,4-8,10,13,15H2,1-3H3;10,12-13,15-16H,4-9,11,14H2,1-3H3;10-13,15H,4-9,14H2,1-3H3;8,10-11,13-14,17H,3-7,9,12H2,1-2H3
InChIKeyVLPHKLOZFDVJCV-UHFFFAOYSA-N
XLogP40.20
TPSA466.18 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds99
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003088.68
LogP ≤ 540.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;2-butoxy-5-(7-propan-2-ylsulfonylheptyl)phenol;5-butoxy-2-(7-propan-2-ylsulfonylheptyl)phenol;1-ethoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(methoxymethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;2-methyl-4-(7-propan-2-ylsulfonylheptyl)quinoline;1-methylsulfinyl-4-(7-propan-2-ylsulfonylheptyl)benzene;3-(7-propan-2-ylsulfonylheptyl)phenol;5-(7-propan-2-ylsulfonylheptyl)quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;2-butoxy-5-(7-propan-2-ylsulfonylheptyl)phenol;5-butoxy-2-(7-propan-2-ylsulfonylheptyl)phenol;1-ethoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(methoxymethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;2-methyl-4-(7-propan-2-ylsulfonylheptyl)quinoline;1-methylsulfinyl-4-(7-propan-2-ylsulfonylheptyl)benzene;3-(7-propan-2-ylsulfonylheptyl)phenol;5-(7-propan-2-ylsulfonylheptyl)quinoline?
The IUPAC name of 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;2-butoxy-5-(7-propan-2-ylsulfonylheptyl)phenol;5-butoxy-2-(7-propan-2-ylsulfonylheptyl)phenol;1-ethoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(methoxymethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;2-methyl-4-(7-propan-2-ylsulfonylheptyl)quinoline;1-methylsulfinyl-4-(7-propan-2-ylsulfonylheptyl)benzene;3-(7-propan-2-ylsulfonylheptyl)phenol;5-(7-propan-2-ylsulfonylheptyl)quinoline (CID 161332446) is 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;2-butoxy-5-(7-propan-2-ylsulfonylheptyl)phenol;5-butoxy-2-(7-propan-2-ylsulfonylheptyl)phenol;1-ethoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(methoxymethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;2-methyl-4-(7-propan-2-ylsulfonylheptyl)quinoline;1-methylsulfinyl-4-(7-propan-2-ylsulfonylheptyl)benzene;3-(7-propan-2-ylsulfonylheptyl)phenol;5-(7-propan-2-ylsulfonylheptyl)quinoline.
What is the SMILES notation for 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;2-butoxy-5-(7-propan-2-ylsulfonylheptyl)phenol;5-butoxy-2-(7-propan-2-ylsulfonylheptyl)phenol;1-ethoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(methoxymethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;2-methyl-4-(7-propan-2-ylsulfonylheptyl)quinoline;1-methylsulfinyl-4-(7-propan-2-ylsulfonylheptyl)benzene;3-(7-propan-2-ylsulfonylheptyl)phenol;5-(7-propan-2-ylsulfonylheptyl)quinoline?
The canonical SMILES for 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;2-butoxy-5-(7-propan-2-ylsulfonylheptyl)phenol;5-butoxy-2-(7-propan-2-ylsulfonylheptyl)phenol;1-ethoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(methoxymethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;2-methyl-4-(7-propan-2-ylsulfonylheptyl)quinoline;1-methylsulfinyl-4-(7-propan-2-ylsulfonylheptyl)benzene;3-(7-propan-2-ylsulfonylheptyl)phenol;5-(7-propan-2-ylsulfonylheptyl)quinoline is CC(C)S(=O)(=O)CCCCCCCc1ccc(S(C)=O)cc1.CC(C)S(=O)(=O)CCCCCCCc1cccc(O)c1.CC(C)S(=O)(=O)CCCCCCCc1cccc2ncccc12.CCCCOc1ccc(CCCCCCCS(=O)(=O)C(C)C)c(O)c1.CCCCOc1ccc(CCCCCCCS(=O)(=O)C(C)C)cc1O.CCCCOc1cccc(CCCCCCCS(=O)(=O)C(C)C)c1.CCOc1cccc(CCCCCCCS(=O)(=O)C(C)C)c1.COCOc1cccc(CCCCCCCS(=O)(=O)C(C)C)c1.Cc1cc(CCCCCCCS(=O)(=O)C(C)C)c2ccccc2n1.
What is the InChIKey of 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;2-butoxy-5-(7-propan-2-ylsulfonylheptyl)phenol;5-butoxy-2-(7-propan-2-ylsulfonylheptyl)phenol;1-ethoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(methoxymethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;2-methyl-4-(7-propan-2-ylsulfonylheptyl)quinoline;1-methylsulfinyl-4-(7-propan-2-ylsulfonylheptyl)benzene;3-(7-propan-2-ylsulfonylheptyl)phenol;5-(7-propan-2-ylsulfonylheptyl)quinoline?
The InChIKey is VLPHKLOZFDVJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2S.2C20H34O4S.C20H34O3S.C19H27NO2S.C18H30O4S.C18H30O3S.C17H28O3S2.C16H26O3S/c1-16(2)24(22,23)14-10-6-4-5-7-11-18-15-17(3)21-20-13-9-8-12-19(18)20;1-4-5-14-24-19-13-12-18(20(21)16-19)11-9-7-6-8-10-15-25(22,23)17(2)3;1-4-5-14-24-20-13-12-18(16-19(20)21)11-9-7-6-8-10-15-25(22,23)17(2)3;1-4-5-15-23-20-14-11-13-19(17-20)12-9-7-6-8-10-16-24(21,22)18(2)3;1-16(2)23(21,22)15-7-5-3-4-6-10-17-11-8-13-19-18(17)12-9-14-20-19;1-16(2)23(19,20)13-8-6-4-5-7-10-17-11-9-12-18(14-17)22-15-21-3;1-4-21-18-13-10-12-17(15-18)11-8-6-5-7-9-14-22(19,20)16(2)3;1-15(2)22(19,20)14-8-6-4-5-7-9-16-10-12-17(13-11-16)21(3)18;1-14(2)20(18,19)12-7-5-3-4-6-9-15-10-8-11-16(17)13-15/h8-9,12-13,15-16H,4-7,10-11,14H2,1-3H3;2*12-13,16-17,21H,4-11,14-15H2,1-3H3;11,13-14,17-18H,4-10,12,15-16H2,1-3H3;8-9,11-14,16H,3-7,10,15H2,1-2H3;9,11-12,14,16H,4-8,10,13,15H2,1-3H3;10,12-13,15-16H,4-9,11,14H2,1-3H3;10-13,15H,4-9,14H2,1-3H3;8,10-11,13-14,17H,3-7,9,12H2,1-2H3.
What are the key properties of 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;2-butoxy-5-(7-propan-2-ylsulfonylheptyl)phenol;5-butoxy-2-(7-propan-2-ylsulfonylheptyl)phenol;1-ethoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(methoxymethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;2-methyl-4-(7-propan-2-ylsulfonylheptyl)quinoline;1-methylsulfinyl-4-(7-propan-2-ylsulfonylheptyl)benzene;3-(7-propan-2-ylsulfonylheptyl)phenol;5-(7-propan-2-ylsulfonylheptyl)quinoline?
1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;2-butoxy-5-(7-propan-2-ylsulfonylheptyl)phenol;5-butoxy-2-(7-propan-2-ylsulfonylheptyl)phenol;1-ethoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(methoxymethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;2-methyl-4-(7-propan-2-ylsulfonylheptyl)quinoline;1-methylsulfinyl-4-(7-propan-2-ylsulfonylheptyl)benzene;3-(7-propan-2-ylsulfonylheptyl)phenol;5-(7-propan-2-ylsulfonylheptyl)quinoline has a molecular weight of 3088.68 g/mol, XLogP of 40.20, 99 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;2-butoxy-5-(7-propan-2-ylsulfonylheptyl)phenol;5-butoxy-2-(7-propan-2-ylsulfonylheptyl)phenol;1-ethoxy-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(methoxymethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;2-methyl-4-(7-propan-2-ylsulfonylheptyl)quinoline;1-methylsulfinyl-4-(7-propan-2-ylsulfonylheptyl)benzene;3-(7-propan-2-ylsulfonylheptyl)phenol;5-(7-propan-2-ylsulfonylheptyl)quinoline is sourced from PubChem (CID 161332446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).