2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol

C14H22O3S — CID 115791112

IUPAC2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol
SMILESCC(C)(C(O)CCCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C14H22O3S/c1-14(2,18(3,16)17)13(15)11-7-10-12-8-5-4-6-9-12/h4-6,8-9,13,15H,7,10-11H2,1-3H3
InChIKeyJVAGPXXFCPRGPO-UHFFFAOYSA-N
MW270.39 g/mol
LogP2.19
Rot. Bonds6

About 2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol

2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol (PubChem CID 115791112) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol.

Molecular Properties

Compound Name2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol
PubChem CID115791112
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol
SMILESCC(C)(C(O)CCCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C14H22O3S/c1-14(2,18(3,16)17)13(15)11-7-10-12-8-5-4-6-9-12/h4-6,8-9,13,15H,7,10-11H2,1-3H3
InChIKeyJVAGPXXFCPRGPO-UHFFFAOYSA-N
XLogP2.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methylsulfonyl-5-phenylpentan-2-ol
CID 15270511
4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine
CID 115794021
2-methoxy-2-methyl-6-phenylhexan-3-ol
CID 79197404
(3R)-4,4-dimethyl-1-phenylpentan-3-ol
CID 53244616
6-phenyl-3-propan-2-ylhexan-2-ol
CID 62914612
4-methyl-7-phenylheptan-2-ol
CID 64718783
[(2R)-5-phenylpentan-2-yl] methanesulfonate
CID 22827842
3-methyl-6-phenylhexan-2-ol
CID 54498182
4-bromo-2,2-dimethyl-7-phenylheptan-3-one
CID 13371234
methanesulfonic acid;4-phenylbutan-1-ol
CID 71375764
2,2-dimethyl-8-phenyloctan-4-ol
CID 164840740
(2R)-5-phenylpentane-1,2-diol
CID 102483629

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol?
The IUPAC name of 2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol (CID 115791112) is 2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol.
What is the SMILES notation for 2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol?
The canonical SMILES for 2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol is CC(C)(C(O)CCCc1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol?
The InChIKey is JVAGPXXFCPRGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-14(2,18(3,16)17)13(15)11-7-10-12-8-5-4-6-9-12/h4-6,8-9,13,15H,7,10-11H2,1-3H3.
What are the key properties of 2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol?
2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol has a molecular weight of 270.39 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol is sourced from PubChem (CID 115791112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).