(3R)-1-(benzenesulfonyl)-1-fluoro-3-methylheptan-2-ol

C14H21FO3S — CID 122598735

IUPAC(3R)-1-(benzenesulfonyl)-1-fluoro-3-methylheptan-2-ol
SMILESCCCC[C@@H](C)C(O)C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21FO3S/c1-3-4-8-11(2)13(16)14(15)19(17,18)12-9-6-5-7-10-12/h5-7,9-11,13-14,16H,3-4,8H2,1-2H3/t11-,13?,14?/m1/s1
InChIKeyMNVBUTQXZFUAGW-LMWSTFAQSA-N
MW288.38 g/mol
LogP2.94
Rot. Bonds7

About (3R)-1-(benzenesulfonyl)-1-fluoro-3-methylheptan-2-ol

(3R)-1-(benzenesulfonyl)-1-fluoro-3-methylheptan-2-ol (PubChem CID 122598735) has the molecular formula C14H21FO3S and a molecular weight of 288.38 g/mol. Its IUPAC name is (3R)-1-(benzenesulfonyl)-1-fluoro-3-methylheptan-2-ol.

Molecular Properties

Compound Name(3R)-1-(benzenesulfonyl)-1-fluoro-3-methylheptan-2-ol
PubChem CID122598735
Molecular FormulaC14H21FO3S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC Name(3R)-1-(benzenesulfonyl)-1-fluoro-3-methylheptan-2-ol
SMILESCCCC[C@@H](C)C(O)C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21FO3S/c1-3-4-8-11(2)13(16)14(15)19(17,18)12-9-6-5-7-10-12/h5-7,9-11,13-14,16H,3-4,8H2,1-2H3/t11-,13?,14?/m1/s1
InChIKeyMNVBUTQXZFUAGW-LMWSTFAQSA-N
XLogP2.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(benzenesulfonyl)-1-fluoro-3-methylheptan-2-ol?
The IUPAC name of (3R)-1-(benzenesulfonyl)-1-fluoro-3-methylheptan-2-ol (CID 122598735) is (3R)-1-(benzenesulfonyl)-1-fluoro-3-methylheptan-2-ol.
What is the SMILES notation for (3R)-1-(benzenesulfonyl)-1-fluoro-3-methylheptan-2-ol?
The canonical SMILES for (3R)-1-(benzenesulfonyl)-1-fluoro-3-methylheptan-2-ol is CCCC[C@@H](C)C(O)C(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R)-1-(benzenesulfonyl)-1-fluoro-3-methylheptan-2-ol?
The InChIKey is MNVBUTQXZFUAGW-LMWSTFAQSA-N. The full InChI is InChI=1S/C14H21FO3S/c1-3-4-8-11(2)13(16)14(15)19(17,18)12-9-6-5-7-10-12/h5-7,9-11,13-14,16H,3-4,8H2,1-2H3/t11-,13?,14?/m1/s1.
What are the key properties of (3R)-1-(benzenesulfonyl)-1-fluoro-3-methylheptan-2-ol?
(3R)-1-(benzenesulfonyl)-1-fluoro-3-methylheptan-2-ol has a molecular weight of 288.38 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(benzenesulfonyl)-1-fluoro-3-methylheptan-2-ol is sourced from PubChem (CID 122598735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).