[4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]methyl sulfamate

C18H18FNO4S — CID 123393966

IUPAC[4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]methyl sulfamate
SMILESCC1(C)C=C(c2ccc(F)cc2)c2ccc(COS(N)(=O)=O)cc2O1
InChIInChI=1S/C18H18FNO4S/c1-18(2)10-16(13-4-6-14(19)7-5-13)15-8-3-12(9-17(15)24-18)11-23-25(20,21)22/h3-10H,11H2,1-2H3,(H2,20,21,22)
InChIKeyCNLCKEBFWBSSSR-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.15
Rot. Bonds4

About [4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]methyl sulfamate

[4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]methyl sulfamate (PubChem CID 123393966) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]methyl sulfamate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]methyl sulfamate
PubChem CID123393966
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name[4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]methyl sulfamate
SMILESCC1(C)C=C(c2ccc(F)cc2)c2ccc(COS(N)(=O)=O)cc2O1
InChIInChI=1S/C18H18FNO4S/c1-18(2)10-16(13-4-6-14(19)7-5-13)15-8-3-12(9-17(15)24-18)11-23-25(20,21)22/h3-10H,11H2,1-2H3,(H2,20,21,22)
InChIKeyCNLCKEBFWBSSSR-UHFFFAOYSA-N
XLogP3.15
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]methyl sulfamate?
The IUPAC name of [4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]methyl sulfamate (CID 123393966) is [4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]methyl sulfamate.
What is the SMILES notation for [4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]methyl sulfamate?
The canonical SMILES for [4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]methyl sulfamate is CC1(C)C=C(c2ccc(F)cc2)c2ccc(COS(N)(=O)=O)cc2O1.
What is the InChIKey of [4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]methyl sulfamate?
The InChIKey is CNLCKEBFWBSSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-18(2)10-16(13-4-6-14(19)7-5-13)15-8-3-12(9-17(15)24-18)11-23-25(20,21)22/h3-10H,11H2,1-2H3,(H2,20,21,22).
What are the key properties of [4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]methyl sulfamate?
[4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]methyl sulfamate has a molecular weight of 363.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-2,2-dimethylchromen-7-yl]methyl sulfamate is sourced from PubChem (CID 123393966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).