1-methoxy-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfonyl]benzene

C16H24O4S — CID 51963657

IUPAC1-methoxy-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfonyl]benzene
SMILESCOc1cccc(S(=O)(=O)CCO[C@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C16H24O4S/c1-13-6-3-4-9-16(13)20-10-11-21(17,18)15-8-5-7-14(12-15)19-2/h5,7-8,12-13,16H,3-4,6,9-11H2,1-2H3/t13-,16+/m1/s1
InChIKeyVMTNFAVJUSKIAK-CJNGLKHVSA-N
MW312.43 g/mol
LogP3.06
Rot. Bonds6

About 1-methoxy-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfonyl]benzene

1-methoxy-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfonyl]benzene (PubChem CID 51963657) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is 1-methoxy-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfonyl]benzene.

Molecular Properties

Compound Name1-methoxy-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfonyl]benzene
PubChem CID51963657
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name1-methoxy-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfonyl]benzene
SMILESCOc1cccc(S(=O)(=O)CCO[C@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C16H24O4S/c1-13-6-3-4-9-16(13)20-10-11-21(17,18)15-8-5-7-14(12-15)19-2/h5,7-8,12-13,16H,3-4,6,9-11H2,1-2H3/t13-,16+/m1/s1
InChIKeyVMTNFAVJUSKIAK-CJNGLKHVSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfonyl]benzene?
The IUPAC name of 1-methoxy-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfonyl]benzene (CID 51963657) is 1-methoxy-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfonyl]benzene.
What is the SMILES notation for 1-methoxy-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfonyl]benzene?
The canonical SMILES for 1-methoxy-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfonyl]benzene is COc1cccc(S(=O)(=O)CCO[C@H]2CCCC[C@H]2C)c1.
What is the InChIKey of 1-methoxy-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfonyl]benzene?
The InChIKey is VMTNFAVJUSKIAK-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H24O4S/c1-13-6-3-4-9-16(13)20-10-11-21(17,18)15-8-5-7-14(12-15)19-2/h5,7-8,12-13,16H,3-4,6,9-11H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of 1-methoxy-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfonyl]benzene?
1-methoxy-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfonyl]benzene has a molecular weight of 312.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfonyl]benzene is sourced from PubChem (CID 51963657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).