[4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate

C13H16ClNO6S — CID 175338288

IUPAC[4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate
SMILESCC(C)(C1COC1)S(=O)(=O)c1c(Cl)ccc(OC(N)=O)c1O
InChIInChI=1S/C13H16ClNO6S/c1-13(2,7-5-20-6-7)22(18,19)11-8(14)3-4-9(10(11)16)21-12(15)17/h3-4,7,16H,5-6H2,1-2H3,(H2,15,17)
InChIKeyDVMGVQFCMHGIPS-UHFFFAOYSA-N
MW349.79 g/mol
LogP1.70
Rot. Bonds4

About [4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate

[4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate (PubChem CID 175338288) has the molecular formula C13H16ClNO6S and a molecular weight of 349.79 g/mol. Its IUPAC name is [4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate.

Molecular Properties

Compound Name[4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate
PubChem CID175338288
Molecular FormulaC13H16ClNO6S
Molecular Weight349.79 g/mol
Exact Mass349.04
IUPAC Name[4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate
SMILESCC(C)(C1COC1)S(=O)(=O)c1c(Cl)ccc(OC(N)=O)c1O
InChIInChI=1S/C13H16ClNO6S/c1-13(2,7-5-20-6-7)22(18,19)11-8(14)3-4-9(10(11)16)21-12(15)17/h3-4,7,16H,5-6H2,1-2H3,(H2,15,17)
InChIKeyDVMGVQFCMHGIPS-UHFFFAOYSA-N
XLogP1.70
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate?
The IUPAC name of [4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate (CID 175338288) is [4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate.
What is the SMILES notation for [4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate?
The canonical SMILES for [4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate is CC(C)(C1COC1)S(=O)(=O)c1c(Cl)ccc(OC(N)=O)c1O.
What is the InChIKey of [4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate?
The InChIKey is DVMGVQFCMHGIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO6S/c1-13(2,7-5-20-6-7)22(18,19)11-8(14)3-4-9(10(11)16)21-12(15)17/h3-4,7,16H,5-6H2,1-2H3,(H2,15,17).
What are the key properties of [4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate?
[4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate has a molecular weight of 349.79 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate is sourced from PubChem (CID 175338288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).