1,5-bis[4-(4-methoxyphenyl)sulfonyl-3,5-dimethylphenyl]pentan-3-one

C35H38O7S2 — CID 174854090

IUPAC1,5-bis[4-(4-methoxyphenyl)sulfonyl-3,5-dimethylphenyl]pentan-3-one
SMILESCOc1ccc(S(=O)(=O)c2c(C)cc(CCC(=O)CCc3cc(C)c(S(=O)(=O)c4ccc(OC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C35H38O7S2/c1-23-19-27(20-24(2)34(23)43(37,38)32-15-11-30(41-5)12-16-32)7-9-29(36)10-8-28-21-25(3)35(26(4)22-28)44(39,40)33-17-13-31(42-6)14-18-33/h11-22H,7-10H2,1-6H3
InChIKeyMJEXNSKNHSTNFG-UHFFFAOYSA-N
MW634.82 g/mol
LogP6.74
Rot. Bonds12

About 1,5-bis[4-(4-methoxyphenyl)sulfonyl-3,5-dimethylphenyl]pentan-3-one

1,5-bis[4-(4-methoxyphenyl)sulfonyl-3,5-dimethylphenyl]pentan-3-one (PubChem CID 174854090) has the molecular formula C35H38O7S2 and a molecular weight of 634.82 g/mol. Its IUPAC name is 1,5-bis[4-(4-methoxyphenyl)sulfonyl-3,5-dimethylphenyl]pentan-3-one.

Molecular Properties

Compound Name1,5-bis[4-(4-methoxyphenyl)sulfonyl-3,5-dimethylphenyl]pentan-3-one
PubChem CID174854090
Molecular FormulaC35H38O7S2
Molecular Weight634.82 g/mol
Exact Mass634.21
IUPAC Name1,5-bis[4-(4-methoxyphenyl)sulfonyl-3,5-dimethylphenyl]pentan-3-one
SMILESCOc1ccc(S(=O)(=O)c2c(C)cc(CCC(=O)CCc3cc(C)c(S(=O)(=O)c4ccc(OC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C35H38O7S2/c1-23-19-27(20-24(2)34(23)43(37,38)32-15-11-30(41-5)12-16-32)7-9-29(36)10-8-28-21-25(3)35(26(4)22-28)44(39,40)33-17-13-31(42-6)14-18-33/h11-22H,7-10H2,1-6H3
InChIKeyMJEXNSKNHSTNFG-UHFFFAOYSA-N
XLogP6.74
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-methoxyphenyl)sulfonyl-4,6-dimethyl-2-oxo-1-pyridinyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53024295
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CID 71186281
2-[3-(4-methoxyphenyl)sulfonyl-4,6-dimethyl-2-oxo-1-pyridinyl]-N-(4-methylphenyl)acetamide
CID 53024289
2-[3-(4-methoxyphenyl)sulfonyl-4,6-dimethyl-2-oxo-1-pyridinyl]-N-phenylacetamide
CID 42585629
3-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)propan-1-one
CID 10802865
3-[4-(4-methoxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfonylpropanamide
CID 123164997
[4-(4-methoxyphenyl)sulfonylphenyl]methanol
CID 70863002
3-[4-(4-methoxyphenoxy)-3,5-dimethylphenyl]-1-piperidin-1-ylpropan-1-one
CID 123795982
4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol
CID 23312060
6-chloro-1-(4-methoxyphenyl)hexan-3-one
CID 66046584
2-[3-(4-methoxyphenyl)sulfonyl-4,6-dimethyl-2-oxo-1-pyridinyl]-N-(4-propan-2-ylphenyl)acetamide
CID 53024277
1-(4-methoxyphenyl)nonan-3-one
CID 114966639

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[4-(4-methoxyphenyl)sulfonyl-3,5-dimethylphenyl]pentan-3-one?
The IUPAC name of 1,5-bis[4-(4-methoxyphenyl)sulfonyl-3,5-dimethylphenyl]pentan-3-one (CID 174854090) is 1,5-bis[4-(4-methoxyphenyl)sulfonyl-3,5-dimethylphenyl]pentan-3-one.
What is the SMILES notation for 1,5-bis[4-(4-methoxyphenyl)sulfonyl-3,5-dimethylphenyl]pentan-3-one?
The canonical SMILES for 1,5-bis[4-(4-methoxyphenyl)sulfonyl-3,5-dimethylphenyl]pentan-3-one is COc1ccc(S(=O)(=O)c2c(C)cc(CCC(=O)CCc3cc(C)c(S(=O)(=O)c4ccc(OC)cc4)c(C)c3)cc2C)cc1.
What is the InChIKey of 1,5-bis[4-(4-methoxyphenyl)sulfonyl-3,5-dimethylphenyl]pentan-3-one?
The InChIKey is MJEXNSKNHSTNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O7S2/c1-23-19-27(20-24(2)34(23)43(37,38)32-15-11-30(41-5)12-16-32)7-9-29(36)10-8-28-21-25(3)35(26(4)22-28)44(39,40)33-17-13-31(42-6)14-18-33/h11-22H,7-10H2,1-6H3.
What are the key properties of 1,5-bis[4-(4-methoxyphenyl)sulfonyl-3,5-dimethylphenyl]pentan-3-one?
1,5-bis[4-(4-methoxyphenyl)sulfonyl-3,5-dimethylphenyl]pentan-3-one has a molecular weight of 634.82 g/mol, XLogP of 6.74, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[4-(4-methoxyphenyl)sulfonyl-3,5-dimethylphenyl]pentan-3-one is sourced from PubChem (CID 174854090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).